This chapter discusses quantum chemistry. Pretty much all of computational chemistry relies on quantum mechanics in the sense that molecular systems follow the laws of quantum mechanics. But \u2018quantum chemistry\u2018 has a more specific meaning: it is the study of chemistry through the use of approximate solutions to the electronic Schr\u00f6dinger equation. The chapter describes the background and principles of quantum chemistry, with a focus on the conceptually most important approximate approach, which is Hartree\u2013Fock theory. In principle, the time-dependent Schr\u00f6dinger equation could be used to predict what happens in chemical reactions. The basic approximation in Hartree\u2013Fock theory is an assumption that electrons move independently of one another throughout the molecular system. The chapter then looks at the calculation of a Hartree\u2013Fock wavefunction.<\/p>","DOI":"10.1093\/hesc\/9780198755500.003.0002","type":"book-chapter","created":{"date-parts":[[2023,9,15]],"date-time":"2023-09-15T12:23:18Z","timestamp":1694780598000},"source":"Crossref","is-referenced-by-count":0,"title":["Quantum Chemistry"],"prefix":"10.1093","author":[{"given":"Jeremy","family":"Harvey","sequence":"first","affiliation":[]}],"member":"286","published-online":{"date-parts":[[2023,8,31]]},"container-title":["Computational Chemistry"],"original-title":["Quantum Chemistry"],"language":"en","link":[{"URL":"https:\/\/www.oxfordsciencetrove.com\/display\/10.1093\/hesc\/9780198755500.001.0001\/isbn-9780198755500-book-part-2","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2024,2,6]],"date-time":"2024-02-06T08:48:54Z","timestamp":1707209334000},"score":7.350073,"resource":{"primary":{"URL":"https:\/\/www.oxfordsciencetrove.com\/view\/10.1093\/hesc\/9780198755500.001.0001\/isbn-9780198755500-book-part-2"}},"issued":{"date-parts":[[2018,3,8]]},"ISBN":["9780198755500","9780191992629"],"references-count":0,"URL":"https:\/\/doi.org\/10.1093\/hesc\/9780198755500.003.0002","published":{"date-parts":[[2018,3,8]]}},{"indexed":{"date-parts":[[2022,10,10]],"date-time":"2022-10-10T15:45:53Z","timestamp":1665416753504},"edition-number":"1","reference-count":0,"publisher":"OOO \u00abGEOTAR-Media\u00bb Publishing Group","content-domain":{"domain":[],"crossmark-restriction":false},"published-print":{"date-parts":[[2023]]},"DOI":"10.33029\/9704-7240-8-pch-2023-1-384","type":"book-chapter","created":{"date-parts":[[2022,10,10]],"date-time":"2022-10-10T15:27:31Z","timestamp":1665415651000},"page":"1-384","source":"Crossref","is-referenced-by-count":0,"title":["Pharmaceutical chemistry"],"prefix":"10.33029","member":"18453","published-online":{"date-parts":[[2023]]},"container-title":["Pharmaceutical chemistry"],"original-title":["Pharmaceutical chemistry"],"deposited":{"date-parts":[[2022,10,10]],"date-time":"2022-10-10T15:27:34Z","timestamp":1665415654000},"score":7.2833343,"resource":{"primary":{"URL":"http:\/\/www.studmedlib.ru\/book\/ISBN9785970472408.html"}},"editor":[{"given":"G.V.","family":"Ramenskaya","sequence":"first","affiliation":[]}],"issued":{"date-parts":[[2023]]},"references-count":0,"URL":"https:\/\/doi.org\/10.33029\/9704-7240-8-pch-2023-1-384","published":{"date-parts":[[2023]]}},{"indexed":{"date-parts":[[2024,5,15]],"date-time":"2024-05-15T03:39:35Z","timestamp":1715744375051},"reference-count":0,"publisher":"Oxford University Press","isbn-type":[{"value":"9780198825180","type":"print"},{"value":"9780191992124","type":"electronic"}],"content-domain":{"domain":[],"crossmark-restriction":false},"published-print":{"date-parts":[[2020,5,29]]},"abstract":"
This chapter focuses on the organometallic chemistry of the f-elements, which is very different from that of the d-transition metals. This is mainly due to the predominantly ionic nature of the bonding and the lack of two-electron redox chemistry for the f-elements. The chapter begins with examples of homoleptic \u03c3-bonded alkyls and aryls and then moves on to homoleptic \u03c0-bonded complexes, some of which display 'non-classical' oxidation states. The \u03c0-bonded organometallics have been the subject of numerous experimental and theoretical investigations aimed at understanding the bonding, and particularly the possibility of f-orbital contributions. The chapter also looks at some of the unique reactions of \u03c3-bonded organometallics for heteroleptic complexes in which the reactivity of the \u03c3-bonded alkyl\/aryl is moderated by the presence of stabilizing ancillary ligands. Finally, it presents some examples of organo-f-element catalysed reactions.<\/p>","DOI":"10.1093\/hesc\/9780198825180.003.0005","type":"book-chapter","created":{"date-parts":[[2023,9,15]],"date-time":"2023-09-15T12:50:31Z","timestamp":1694782231000},"source":"Crossref","is-referenced-by-count":0,"title":["Organometallic chemistry"],"prefix":"10.1093","author":[{"given":"Helen C.","family":"Aspinall","sequence":"first","affiliation":[]}],"member":"286","published-online":{"date-parts":[[2023,8,31]]},"container-title":["f-Block Chemistry"],"original-title":["Organometallic chemistry"],"language":"en","link":[{"URL":"https:\/\/www.oxfordsciencetrove.com\/display\/10.1093\/hesc\/9780198825180.001.0001\/isbn-9780198825180-book-part-5","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2024,2,6]],"date-time":"2024-02-06T08:54:43Z","timestamp":1707209683000},"score":7.251607,"resource":{"primary":{"URL":"https:\/\/www.oxfordsciencetrove.com\/view\/10.1093\/hesc\/9780198825180.001.0001\/isbn-9780198825180-book-part-5"}},"issued":{"date-parts":[[2020,5,29]]},"ISBN":["9780198825180","9780191992124"],"references-count":0,"URL":"https:\/\/doi.org\/10.1093\/hesc\/9780198825180.003.0005","published":{"date-parts":[[2020,5,29]]}},{"indexed":{"date-parts":[[2024,5,15]],"date-time":"2024-05-15T03:36:10Z","timestamp":1715744170429},"reference-count":0,"publisher":"Oxford University Press","isbn-type":[{"value":"9780198504467","type":"print"},{"value":"9780198905455","type":"electronic"}],"content-domain":{"domain":[],"crossmark-restriction":false},"published-print":{"date-parts":[[2000,1,6]]},"abstract":"
This chapter focuses on computational chemistry, which is explained as using computers to calculate chemistry, such as molecular properties, reaction rate, fundamental properties of a system, or theoretical models as basis for calculating other properties. It stresses how computational chemistry has become an important branch of chemistry as the power of computers increases with faster and more complex calculations. The chapter also discusses program packages which have been developed to allow non-programmers to perform complex calculations. The chapter describes two different forms of packages: ones that are designed for a particular application and others which are more general in nature. It discusses the Gaussian commercial package, which is used to calculate molecular parameters from a theoretical basis, as an example of the former.<\/p>","DOI":"10.1093\/hesc\/9780198504467.003.0006","type":"book-chapter","created":{"date-parts":[[2023,9,15]],"date-time":"2023-09-15T09:47:58Z","timestamp":1694771278000},"source":"Crossref","is-referenced-by-count":0,"title":["Computational chemistry"],"prefix":"10.1093","author":[{"given":"Biggs","family":"Pete","sequence":"first","affiliation":[]}],"member":"286","published-online":{"date-parts":[[2023,8,31]]},"container-title":["Computers in Chemistry"],"original-title":["Computational chemistry"],"language":"en","link":[{"URL":"https:\/\/www.oxfordsciencetrove.com\/display\/10.1093\/hesc\/9780198504467.001.0001\/isbn-9780198504467-book-part-6","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2024,2,6]],"date-time":"2024-02-06T08:36:15Z","timestamp":1707208575000},"score":7.2510486,"resource":{"primary":{"URL":"https:\/\/www.oxfordsciencetrove.com\/view\/10.1093\/hesc\/9780198504467.001.0001\/isbn-9780198504467-book-part-6"}},"issued":{"date-parts":[[2000,1,6]]},"ISBN":["9780198504467","9780198905455"],"references-count":0,"URL":"https:\/\/doi.org\/10.1093\/hesc\/9780198504467.003.0006","published":{"date-parts":[[2000,1,6]]}},{"indexed":{"date-parts":[[2024,5,12]],"date-time":"2024-05-12T05:51:47Z","timestamp":1715493107822},"reference-count":0,"publisher":"Oxford University Press","isbn-type":[{"value":"9780195367997","type":"print"},{"value":"9780197562635","type":"electronic"}],"content-domain":{"domain":[],"crossmark-restriction":false},"published-print":{"date-parts":[[2009,2,26]]},"abstract":"
A solution is a homogeneous mixture of two or more substances. It is usually made up of a solute and a solvent. Generally, Solute+Solvent = Solution A solute is any substance that is dissolved in a solvent. For example, when granulated sugar dissolves in water to give a clear sugar solution, the sugar is the solute, while water is the solvent. Relative to the solvent, a solute is usually present in small amounts. A solvent is any substance in which a solute dissolves. It is usually the part of the solution that is present in the largest amount. Two liquids are said to be miscible if they form a single phase (homogeneous solution) or dissolve in each other in all proportions. For example, ethanol and water are miscible. If two liquids do not form a single phase (or do not dissolve in each other) in any appreciable amount, they are said to be immiscible. For example, water and oil are immiscible. When mixed, they separate into two distinct layers. Substances that are only slightly soluble in a given solvent are said to be insoluble. An aqueous solution is one in which water is the solvent. A dilute solution is one that contains a small amount of solute compared to the maximum amount the solvent can dissolve at that temperature. A concentrated solution is one that contains a large amount of solute compared to the maximum amount the solvent can dissolve at that temperature. A saturated solution is one that is in equilibrium with undissolved solute at a given temperature and pressure: Solute(solid) \u21cc Solute(dissolved) In other words, it contains the maximum amount of solute that can be dissolved at that particular temperature. An unsaturated solution contains less solute than the maximum amount (saturated solution) possible at the same temperature. A supersaturated solution is a solution that contains more solute than the saturated solution at the same temperature. This type of solution is very unstable. When it is agitated, or a speck of the solute is added to it, the excess solute will begin to crystallize out rapidly from the solution until the concentration becomes equal to that of the saturated solution.<\/p>","DOI":"10.1093\/oso\/9780195367997.003.0017","type":"book-chapter","created":{"date-parts":[[2020,11,10]],"date-time":"2020-11-10T23:38:28Z","timestamp":1605051508000},"source":"Crossref","is-referenced-by-count":0,"title":["Solution Chemistry"],"prefix":"10.1093","author":[{"given":"Christopher O.","family":"Oriakhi","sequence":"first","affiliation":[]}],"member":"286","published-online":{"date-parts":[[2020,11,12]]},"container-title":["Chemistry in Quantitative Language"],"original-title":["Solution Chemistry"],"language":"en","deposited":{"date-parts":[[2022,8,2]],"date-time":"2022-08-02T21:57:29Z","timestamp":1659477449000},"score":7.2366943,"resource":{"primary":{"URL":"https:\/\/academic.oup.com\/book\/42038\/chapter\/355779345"}},"issued":{"date-parts":[[2009,2,26]]},"ISBN":["9780195367997","9780197562635"],"references-count":0,"URL":"https:\/\/doi.org\/10.1093\/oso\/9780195367997.003.0017","published":{"date-parts":[[2009,2,26]]}},{"indexed":{"date-parts":[[2024,5,15]],"date-time":"2024-05-15T03:39:34Z","timestamp":1715744374288},"reference-count":0,"publisher":"Oxford University Press","isbn-type":[{"value":"9780198825180","type":"print"},{"value":"9780191992124","type":"electronic"}],"content-domain":{"domain":[],"crossmark-restriction":false},"published-print":{"date-parts":[[2020,5,29]]},"abstract":"
This chapter begins by discussing coordination chemistry in aqueous solution, and then moves on to the more varied coordination chemistry that is seen in non-aqueous solution. It covers the complexes of f-elements, excluding those with Ln- or An-carbon bonds. The chapter also highlights the importance of chelating and macrocyclic ligands in f-element coordination chemistry, particularly in aqueous solution. Both lanthanoids and actinoids are generally considered as hard Lewis acids, and so their coordination chemistry is dominated by hard O and N donor ligands. Bonding is highly ionic in most cases, resulting in labile complexes that can have highly irregular coordination geometries dictated by ligand steric factors. Large ionic radii result in high coordination numbers, except where ligands are exceptionally sterically demanding.<\/p>","DOI":"10.1093\/hesc\/9780198825180.003.0004","type":"book-chapter","created":{"date-parts":[[2023,9,15]],"date-time":"2023-09-15T11:36:00Z","timestamp":1694777760000},"source":"Crossref","is-referenced-by-count":0,"title":["Coordination chemistry"],"prefix":"10.1093","author":[{"given":"Helen C.","family":"Aspinall","sequence":"first","affiliation":[]}],"member":"286","published-online":{"date-parts":[[2023,8,31]]},"container-title":["f-Block Chemistry"],"original-title":["Coordination chemistry"],"language":"en","link":[{"URL":"https:\/\/www.oxfordsciencetrove.com\/display\/10.1093\/hesc\/9780198825180.001.0001\/isbn-9780198825180-book-part-4","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2024,2,6]],"date-time":"2024-02-06T08:54:43Z","timestamp":1707209683000},"score":7.2339506,"resource":{"primary":{"URL":"https:\/\/www.oxfordsciencetrove.com\/view\/10.1093\/hesc\/9780198825180.001.0001\/isbn-9780198825180-book-part-4"}},"issued":{"date-parts":[[2020,5,29]]},"ISBN":["9780198825180","9780191992124"],"references-count":0,"URL":"https:\/\/doi.org\/10.1093\/hesc\/9780198825180.003.0004","published":{"date-parts":[[2020,5,29]]}},{"indexed":{"date-parts":[[2024,5,15]],"date-time":"2024-05-15T03:34:52Z","timestamp":1715744092443},"reference-count":0,"publisher":"Oxford University Press","isbn-type":[{"value":"9780199693276","type":"print"}],"content-domain":{"domain":[],"crossmark-restriction":false},"published-print":{"date-parts":[[2013,11,7]]},"abstract":"
This chapter addresses some of the major constituents of our body: carbohydrates, nucleic acids, proteins, and lipids, and related compounds. It emphasizes that although structures of many biomolecules may be complicated, their chemistry is not especially difficult. The chapter notes that their reactions are governed by the principles of the chemistry of simple organic compounds. The chapter also introduces the kinds of compounds which play major roles in living systems, and identifies the molecular features which allow them to function in their biological roles. Finally, the chapter looks at fats and oils, and phospholipids. It then considers the nature of terpenes, steroids, and eicosanoids.<\/p>","DOI":"10.1093\/hesc\/9780199693276.003.0024","type":"book-chapter","created":{"date-parts":[[2023,9,15]],"date-time":"2023-09-15T12:13:17Z","timestamp":1694779997000},"source":"Crossref","is-referenced-by-count":0,"title":["Chemistry of Biomolecules"],"prefix":"10.1093","author":[{"given":"Tadashi","family":"Okuyama","sequence":"first","affiliation":[]},{"given":"Howard","family":"Maskill","sequence":"additional","affiliation":[]}],"member":"286","published-online":{"date-parts":[[2023,8,31]]},"container-title":["Organic Chemistry"],"original-title":["Chemistry of Biomolecules"],"language":"en","link":[{"URL":"https:\/\/www.oxfordsciencetrove.com\/display\/10.1093\/hesc\/9780199693276.001.0001\/isbn-9780199693276-book-part-24","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2024,2,6]],"date-time":"2024-02-06T09:08:22Z","timestamp":1707210502000},"score":7.230016,"resource":{"primary":{"URL":"https:\/\/www.oxfordsciencetrove.com\/view\/10.1093\/hesc\/9780199693276.001.0001\/isbn-9780199693276-book-part-24"}},"issued":{"date-parts":[[2013,11,7]]},"ISBN":["9780199693276"],"references-count":0,"URL":"https:\/\/doi.org\/10.1093\/hesc\/9780199693276.003.0024","published":{"date-parts":[[2013,11,7]]}},{"indexed":{"date-parts":[[2024,5,15]],"date-time":"2024-05-15T03:29:40Z","timestamp":1715743780188},"reference-count":0,"publisher":"Oxford University Press","isbn-type":[{"value":"9780198779780","type":"print"}],"content-domain":{"domain":[],"crossmark-restriction":false},"published-print":{"date-parts":[[2021,3,1]]},"abstract":"
This chapter refers to aspirin, paracetamol, salbutamol, and chloramphenicol, which are members of a class of organic molecules known as aromatic compounds. The chemistry of aromatic compounds started with the discovery of benzene by Michael Faraday in 1825. The chapter recounts the precise structure of benzene, noting that it was not until 1865 that the correct structure was first described by August Kekul\u00e9. The chapter highlights the importance of aromatic chemistry, which was the driving force behind the dyestuff industry in the mid- to late 1800s. In the intervening years, aromatic compounds have been adopted by the pharmaceutical industry and feature heavily in lists of the best-selling drugs.<\/p>","DOI":"10.1093\/hesc\/9780198779780.003.0007","type":"book-chapter","created":{"date-parts":[[2023,9,15]],"date-time":"2023-09-15T12:39:21Z","timestamp":1694781561000},"source":"Crossref","is-referenced-by-count":0,"title":["Introduction to Aromatic Chemistry"],"prefix":"10.1093","author":[{"given":"Mike","family":"Southern","sequence":"first","affiliation":[]}],"member":"286","published-online":{"date-parts":[[2023,8,31]]},"container-title":["Pharmaceutical Chemistry"],"original-title":["Introduction to Aromatic Chemistry"],"language":"en","link":[{"URL":"https:\/\/www.oxfordsciencetrove.com\/display\/10.1093\/hesc\/9780198779780.001.0001\/isbn-9780198779780-book-part-7","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2024,2,6]],"date-time":"2024-02-06T08:50:10Z","timestamp":1707209410000},"score":7.2296133,"resource":{"primary":{"URL":"https:\/\/www.oxfordsciencetrove.com\/view\/10.1093\/hesc\/9780198779780.001.0001\/isbn-9780198779780-book-part-7"}},"issued":{"date-parts":[[2021,3,1]]},"ISBN":["9780198779780"],"references-count":0,"URL":"https:\/\/doi.org\/10.1093\/hesc\/9780198779780.003.0007","published":{"date-parts":[[2021,3,1]]}},{"indexed":{"date-parts":[[2022,3,31]],"date-time":"2022-03-31T07:54:59Z","timestamp":1648713299152},"reference-count":0,"publisher":"Elsevier BV","issue":"2","license":[{"start":{"date-parts":[[1996,1,1]],"date-time":"1996-01-01T00:00:00Z","timestamp":820454400000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.elsevier.com\/tdm\/userlicense\/1.0\/"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Food Chemistry"],"published-print":{"date-parts":[[1996,1]]},"DOI":"10.1016\/s0308-8146(96)90014-x","type":"journal-article","created":{"date-parts":[[2003,10,15]],"date-time":"2003-10-15T15:18:58Z","timestamp":1066231138000},"page":"201","source":"Crossref","is-referenced-by-count":0,"title":["International union of pure and applied chemistry physical chemistry division, steering committee on biophysical chemistry, analytical chemistry division, commission V.5 (Electroanalytical Chemistry) electrochemical biosensors: Proposed definition and classification"],"prefix":"10.1016","volume":"55","member":"78","container-title":["Food 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chemistry: Chemistry working for sustainability"],"prefix":"10.1016","author":[{"given":"Liliana","family":"Mammino","sequence":"first","affiliation":[]}],"member":"78","reference":[{"issue":"1534","key":"10.1016\/B978-0-12-819879-7.00011-8_bb0010","doi-asserted-by":"crossref","first-page":"3391","DOI":"10.1098\/rstb.2009.0122","article-title":"Anthropogenic pollutants: a threat to ecosystem sustainability?","volume":"364","author":"Rhind","year":"2009","journal-title":"Philos. 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This chapter introduces the concepts of green chemistry and highlights the important role that inorganic chemistry is playing in promoting environmentally sustainable technologies in the industry. Acknowledging that sustainable development has become the cultural, scientific, and technical imperative of the twenty first century, the chapter reviews the guiding principles around which green chemistry is practised. These principles cover issues from the efficiency of reactions, waste production, seeking alternate and safer solvents, to designing for less hazardous by-products and products and inherently safer processes. The discussion in this chapter also emphasizes the important role of some inorganic compounds in facilitating greener processes.<\/p>","DOI":"10.1093\/hesc\/9780198768128.003.0028","type":"book-chapter","created":{"date-parts":[[2023,9,15]],"date-time":"2023-09-15T07:19:42Z","timestamp":1694762382000},"source":"Crossref","is-referenced-by-count":1,"title":["Green chemistry"],"prefix":"10.1093","author":[{"given":"Mark","family":"Weller","sequence":"first","affiliation":[]},{"given":"Jonathan","family":"Rourke","sequence":"additional","affiliation":[]},{"given":"Tina","family":"Overton","sequence":"additional","affiliation":[]},{"given":"Fraser","family":"Armstrong","sequence":"additional","affiliation":[]}],"member":"286","published-online":{"date-parts":[[2023,8,31]]},"container-title":["Inorganic Chemistry"],"original-title":["Green chemistry"],"language":"en","link":[{"URL":"https:\/\/www.oxfordsciencetrove.com\/display\/10.1093\/hesc\/9780198768128.001.0001\/isbn-9780198768128-book-part-28","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2024,2,6]],"date-time":"2024-02-06T08:49:47Z","timestamp":1707209387000},"score":7.183732,"resource":{"primary":{"URL":"https:\/\/www.oxfordsciencetrove.com\/view\/10.1093\/hesc\/9780198768128.001.0001\/isbn-9780198768128-book-part-28"}},"issued":{"date-parts":[[2018,6,6]]},"ISBN":["9780198768128"],"references-count":0,"URL":"https:\/\/doi.org\/10.1093\/hesc\/9780198768128.003.0028","published":{"date-parts":[[2018,6,6]]}},{"indexed":{"date-parts":[[2024,9,15]],"date-time":"2024-09-15T20:59:52Z","timestamp":1726433992697},"reference-count":0,"publisher":"Oxford University Press","isbn-type":[{"type":"print","value":"9780199270293"}],"content-domain":{"domain":[],"crossmark-restriction":false},"published-print":{"date-parts":[[2012,3,15]]},"abstract":"
This chapter examines organometallic chemistry. It introduces the concepts of metal\u2013ligand interaction, describes the most important reactions that can occur while ligands are bound to the metal, and demonstrates the power of organometallic chemistry in synthesis. The efficiency of transition metal-catalysed reactions means that they are routinely used in industrial synthesis. There is a simple guide to the stability of transition metal complexes: the 18-electron rule. If a complex satisfies the 18-electron rule it means that the metal at the centre of the complex has the noble gas configuration of 18-electrons in the valence shell, and the complex is likely to be stable. The chapter then considers that palladium is the most widely used metal in homogenous catalysis, before looking at the Heck reaction.<\/p>","DOI":"10.1093\/hesc\/9780199270293.003.0040","type":"book-chapter","created":{"date-parts":[[2023,9,15]],"date-time":"2023-09-15T06:31:27Z","timestamp":1694759487000},"source":"Crossref","is-referenced-by-count":1,"title":["Organometallic chemistry"],"prefix":"10.1093","author":[{"given":"Jonathan","family":"Clayden","sequence":"first","affiliation":[]},{"given":"Nick","family":"Greeves","sequence":"additional","affiliation":[]},{"given":"Stuart","family":"Warren","sequence":"additional","affiliation":[]}],"member":"286","published-online":{"date-parts":[[2023,8,31]]},"container-title":["Organic Chemistry"],"original-title":["Organometallic chemistry"],"language":"en","deposited":{"date-parts":[[2023,9,15]],"date-time":"2023-09-15T06:31:27Z","timestamp":1694759487000},"score":7.1813107,"resource":{"primary":{"URL":"https:\/\/www.oxfordsciencetrove.com\/view\/10.1093\/hesc\/9780199270293.001.0001\/isbn-9780199270293-book-part-40"}},"issued":{"date-parts":[[2012,3,15]]},"ISBN":["9780199270293"],"references-count":0,"URL":"https:\/\/doi.org\/10.1093\/hesc\/9780199270293.003.0040","published":{"date-parts":[[2012,3,15]]}},{"indexed":{"date-parts":[[2024,5,15]],"date-time":"2024-05-15T03:32:02Z","timestamp":1715743922016},"reference-count":0,"publisher":"Oxford University Press","isbn-type":[{"value":"9780198749974","type":"print"},{"value":"9780191993350","type":"electronic"}],"content-domain":{"domain":[],"crossmark-restriction":false},"published-print":{"date-parts":[[2017,11,16]]},"abstract":"
This chapter defines the universe as consisting of a system and its surroundings, where the system is the portion of the universe that is under direct investigation while the surroundings comprise everything beyond the system. To illustrate, it applies this concept of the universe in considering an industrial chemical process, such as the production of the wood preservative pentachlorophenol (PCP). In this context, what happens in the factory is the system whereas the impact of the industrial process outside the factory would concern the surroundings. The chapter also examines mechanisms by which chemicals, such as dioxins, enter a living organism, the biochemical transformations they undergo, their molecular mode of action, and their elimination. The chapter explains that what goes on in the surroundings outside a system is the subject matter of environmental chemistry. It provides the chemical basis for understanding the surroundings, or the global environment.<\/p>","DOI":"10.1093\/hesc\/9780198749974.003.0002","type":"book-chapter","created":{"date-parts":[[2023,9,15]],"date-time":"2023-09-15T11:43:26Z","timestamp":1694778206000},"source":"Crossref","is-referenced-by-count":0,"title":["Environmental chemistry"],"prefix":"10.1093","author":[{"given":"Gary W.","family":"VanLoon","sequence":"first","affiliation":[]},{"given":"Stephen J.","family":"Duffy","sequence":"additional","affiliation":[]}],"member":"286","published-online":{"date-parts":[[2023,8,31]]},"container-title":["Environmental Chemistry"],"original-title":["Environmental chemistry"],"language":"en","link":[{"URL":"https:\/\/www.oxfordsciencetrove.com\/display\/10.1093\/hesc\/9780198749974.001.0001\/isbn-9780198749974-book-part-2","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2024,2,6]],"date-time":"2024-02-06T08:48:32Z","timestamp":1707209312000},"score":7.180231,"resource":{"primary":{"URL":"https:\/\/www.oxfordsciencetrove.com\/view\/10.1093\/hesc\/9780198749974.001.0001\/isbn-9780198749974-book-part-2"}},"issued":{"date-parts":[[2017,11,16]]},"ISBN":["9780198749974","9780191993350"],"references-count":0,"URL":"https:\/\/doi.org\/10.1093\/hesc\/9780198749974.003.0002","published":{"date-parts":[[2017,11,16]]}},{"indexed":{"date-parts":[[2024,5,15]],"date-time":"2024-05-15T03:31:28Z","timestamp":1715743888389},"reference-count":0,"publisher":"Oxford University Press","isbn-type":[{"value":"9780198729518","type":"print"},{"value":"9780191992391","type":"electronic"}],"content-domain":{"domain":[],"crossmark-restriction":false},"published-print":{"date-parts":[[2017,2,16]]},"abstract":"
This chapter studies carbonyl chemistry. In its simplest form, the carbonyl group is a carbon to oxygen double bond. A neutral carbon atom must have four bonds, therefore the nature of the other substituents at the central carbon atom will dictate what type of carbonyl group it is and also its reactivity profile. The chapter then looks at reactions with nucleophiles and with reducing agents. There are a range of methods to reduce a carbonyl group, but the simplest ones usually provide a source of hydride that acts as a nucleophile and adds to the central carbon atom. The chapter also considers carboxylic acids, acyl chlorides, esters, and amides.<\/p>","DOI":"10.1093\/hesc\/9780198729518.003.0007","type":"book-chapter","created":{"date-parts":[[2023,9,15]],"date-time":"2023-09-15T12:28:49Z","timestamp":1694780929000},"source":"Crossref","is-referenced-by-count":0,"title":["Carbonyl chemistry"],"prefix":"10.1093","author":[{"given":"Michael","family":"Cook","sequence":"first","affiliation":[]},{"given":"Philippa","family":"Cranwell","sequence":"additional","affiliation":[]}],"member":"286","published-online":{"date-parts":[[2023,8,31]]},"container-title":["Organic Chemistry"],"original-title":["Carbonyl chemistry"],"language":"en","link":[{"URL":"https:\/\/www.oxfordsciencetrove.com\/display\/10.1093\/hesc\/9780198729518.001.0001\/isbn-9780198729518-book-part-7","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2024,2,6]],"date-time":"2024-02-06T08:47:02Z","timestamp":1707209222000},"score":7.1684914,"resource":{"primary":{"URL":"https:\/\/www.oxfordsciencetrove.com\/view\/10.1093\/hesc\/9780198729518.001.0001\/isbn-9780198729518-book-part-7"}},"editor":[{"given":"Elizabeth","family":"Page","sequence":"additional","affiliation":[]}],"issued":{"date-parts":[[2017,2,16]]},"ISBN":["9780198729518","9780191992391"],"references-count":0,"URL":"https:\/\/doi.org\/10.1093\/hesc\/9780198729518.003.0007","published":{"date-parts":[[2017,2,16]]}},{"indexed":{"date-parts":[[2024,1,3]],"date-time":"2024-01-03T00:58:01Z","timestamp":1704243481352},"reference-count":0,"publisher":"Beyond Benign, Inc.","content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["GCTLC"],"DOI":"10.59877\/lnti5060","type":"journal-article","created":{"date-parts":[[2024,1,2]],"date-time":"2024-01-02T22:17:15Z","timestamp":1704233835000},"source":"Crossref","is-referenced-by-count":0,"title":["Green Chemistry University Course: Lecture 2 - Green Chemistry: Reimagining Chemistry"],"prefix":"10.59877","author":[{"name":"Beyond Benign Inc","sequence":"first","affiliation":[]},{"name":"Yale Center for Green Chemistry and Green Engineering","sequence":"additional","affiliation":[]}],"member":"39165","published-online":{"date-parts":[[2023,7,18]]},"container-title":["Green Chemistry Teaching and Learning Community"],"deposited":{"date-parts":[[2024,1,2]],"date-time":"2024-01-02T23:37:00Z","timestamp":1704238620000},"score":7.160577,"resource":{"primary":{"URL":"https:\/\/gctlc.org\/green-chemistry-university-course-lecture-2-green-chemistry-reimagining-chemistry"}},"issued":{"date-parts":[[2023,7,18]]},"references-count":0,"URL":"https:\/\/doi.org\/10.59877\/lnti5060","published":{"date-parts":[[2023,7,18]]}},{"indexed":{"date-parts":[[2024,5,15]],"date-time":"2024-05-15T03:38:16Z","timestamp":1715744296719},"reference-count":0,"publisher":"Oxford University Press","isbn-type":[{"value":"9780198847816","type":"print"},{"value":"9780191992162","type":"electronic"}],"content-domain":{"domain":[],"crossmark-restriction":false},"published-print":{"date-parts":[[2022,12,5]]},"abstract":"
This chapter is concerned with computational chemistry, which refers to the use of computers to predict molecular structure and reactivity. It considers the central aim of electronic structure calculation to solve the electronic Schr\u00f6dinger equation. Hartree-Fock formalism guides the calculation of molecular orbitals, while density functional theory (DFT) offers greater precision and computational efficiency. The chapter also details the features of Roothaan equations, This chapter analyzes individual inorganic elements that are organized into the alkali and alkaline earth metals, transition metals, zinc and iron, and the precious metals, silver, gold, and platinum, and the lanthanide metals. The non-metals studied here are phosphorus and sulfur. The chapter cites other elements which are important to drug development, drug action, and delivery. The chapter analyzes the chemical properties of an element and its biological function and refers to transition metal ions which are found in biological systems and precious metals which are found in drugs. It identifies various phosphorus and sulfur-containing functional groups in drug molecules and highlights the role of these functional groups for either the formulation of the drug into a medicine or the biological action of the drug.<\/p>","DOI":"10.1093\/hesc\/9780198779780.003.0008","type":"book-chapter","created":{"date-parts":[[2023,9,15]],"date-time":"2023-09-15T09:51:28Z","timestamp":1694771488000},"source":"Crossref","is-referenced-by-count":0,"title":["Inorganic Chemistry in Pharmacy"],"prefix":"10.1093","author":[{"given":"Geoff","family":"Hall","sequence":"first","affiliation":[]}],"member":"286","published-online":{"date-parts":[[2023,8,31]]},"container-title":["Pharmaceutical Chemistry"],"original-title":["Inorganic Chemistry in Pharmacy"],"language":"en","link":[{"URL":"https:\/\/www.oxfordsciencetrove.com\/display\/10.1093\/hesc\/9780198779780.001.0001\/isbn-9780198779780-book-part-8","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2024,2,6]],"date-time":"2024-02-06T08:50:11Z","timestamp":1707209411000},"score":7.152229,"resource":{"primary":{"URL":"https:\/\/www.oxfordsciencetrove.com\/view\/10.1093\/hesc\/9780198779780.001.0001\/isbn-9780198779780-book-part-8"}},"issued":{"date-parts":[[2021,3,1]]},"ISBN":["9780198779780"],"references-count":0,"URL":"https:\/\/doi.org\/10.1093\/hesc\/9780198779780.003.0008","published":{"date-parts":[[2021,3,1]]}},{"indexed":{"date-parts":[[2025,10,14]],"date-time":"2025-10-14T00:41:35Z","timestamp":1760402495025,"version":"build-2065373602"},"reference-count":0,"publisher":"MDPI AG","issue":"1","license":[{"start":{"date-parts":[[2020,1,16]],"date-time":"2020-01-16T00:00:00Z","timestamp":1579132800000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Chemistry"],"abstract":" This chapter explores aromatic chemistry. It begins by looking at electrophilic aromatic substitution (SE<\/sub>Ar), where a functional group on an aromatic ring, usually a proton, is replaced by an electrophile. In order to undergo reaction with the electrophile, the aromatic ring must be electron-rich. This is because the mechanism requires the cloud of electrons on the benzene ring to attack the electrophile; if the ring were electron-deficient, it would not be able to do this as readily. The mechanism proceeds via a carbocation intermediate, also known as the Wheland intermediate. The chapter then considers nucleophilic aromatic substitution (SN<\/sub>Ar), where a group on an aromatic ring is replaced by a nucleophile. It also discusses azo coupling, which is when an aromatic diazonium-containing compound is joined to another aromatic compound.<\/p>","DOI":"10.1093\/hesc\/9780198729518.003.0006","type":"book-chapter","created":{"date-parts":[[2023,9,15]],"date-time":"2023-09-15T13:28:42Z","timestamp":1694784522000},"source":"Crossref","is-referenced-by-count":0,"title":["Aromatic chemistry"],"prefix":"10.1093","author":[{"given":"Michael","family":"Cook","sequence":"first","affiliation":[]},{"given":"Philippa","family":"Cranwell","sequence":"additional","affiliation":[]}],"member":"286","published-online":{"date-parts":[[2023,8,31]]},"container-title":["Organic Chemistry"],"original-title":["Aromatic chemistry"],"language":"en","link":[{"URL":"https:\/\/www.oxfordsciencetrove.com\/display\/10.1093\/hesc\/9780198729518.001.0001\/isbn-9780198729518-book-part-6","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2024,2,6]],"date-time":"2024-02-06T08:47:00Z","timestamp":1707209220000},"score":7.1406507,"resource":{"primary":{"URL":"https:\/\/www.oxfordsciencetrove.com\/view\/10.1093\/hesc\/9780198729518.001.0001\/isbn-9780198729518-book-part-6"}},"editor":[{"given":"Elizabeth","family":"Page","sequence":"additional","affiliation":[]}],"issued":{"date-parts":[[2017,2,16]]},"ISBN":["9780198729518","9780191992391"],"references-count":0,"URL":"https:\/\/doi.org\/10.1093\/hesc\/9780198729518.003.0006","published":{"date-parts":[[2017,2,16]]}},{"indexed":{"date-parts":[[2024,5,15]],"date-time":"2024-05-15T03:32:02Z","timestamp":1715743922289},"reference-count":0,"publisher":"Oxford University Press","isbn-type":[{"value":"9780198749974","type":"print"},{"value":"9780191993350","type":"electronic"}],"content-domain":{"domain":[],"crossmark-restriction":false},"published-print":{"date-parts":[[2017,11,16]]},"abstract":" This chapter features the events and chemical processes that lead to the formation of smog. It defines what smog is before identifying the different types of smog and the chemical compounds and climatic conditions that lead to their formation. It also analyses the chemistry of photochemical smog production and introduces the hydroxyl radical as the species central to the process. The chapter outlines the key reaction sequence for oxidation of volatile organic compounds (VOCs). It explores the emission concerns connected with different types of internal combustion engines, fuel types and additives, catalytic converters, and control of specific pollutants, such as carbon monoxide, VOCs, nitrogen oxides, and ozone.<\/p>","DOI":"10.1093\/hesc\/9780198749974.003.0006","type":"book-chapter","created":{"date-parts":[[2023,9,15]],"date-time":"2023-09-15T12:16:22Z","timestamp":1694780182000},"source":"Crossref","is-referenced-by-count":0,"title":["Tropospheric chemistry\u2014smog"],"prefix":"10.1093","author":[{"given":"Gary W.","family":"VanLoon","sequence":"first","affiliation":[]},{"given":"Stephen J.","family":"Duffy","sequence":"additional","affiliation":[]}],"member":"286","published-online":{"date-parts":[[2023,8,31]]},"container-title":["Environmental Chemistry"],"original-title":["Tropospheric chemistry\u2014smog"],"language":"en","link":[{"URL":"https:\/\/www.oxfordsciencetrove.com\/display\/10.1093\/hesc\/9780198749974.001.0001\/isbn-9780198749974-book-part-6","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2024,2,6]],"date-time":"2024-02-06T08:48:34Z","timestamp":1707209314000},"score":7.1390147,"resource":{"primary":{"URL":"https:\/\/www.oxfordsciencetrove.com\/view\/10.1093\/hesc\/9780198749974.001.0001\/isbn-9780198749974-book-part-6"}},"issued":{"date-parts":[[2017,11,16]]},"ISBN":["9780198749974","9780191993350"],"references-count":0,"URL":"https:\/\/doi.org\/10.1093\/hesc\/9780198749974.003.0006","published":{"date-parts":[[2017,11,16]]}}],"items-per-page":20,"query":{"start-index":0,"search-terms":"Chemistry"}}}