{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,5,1]],"date-time":"2026-05-01T22:23:36Z","timestamp":1777674216330,"version":"3.51.4"},"reference-count":34,"publisher":"Elsevier BV","license":[{"start":{"date-parts":[[2018,10,1]],"date-time":"2018-10-01T00:00:00Z","timestamp":1538352000000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.elsevier.com\/tdm\/userlicense\/1.0\/"},{"start":{"date-parts":[[2018,10,1]],"date-time":"2018-10-01T00:00:00Z","timestamp":1538352000000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.elsevier.com\/legal\/tdmrep-license"}],"funder":[{"name":"University of the Free State and the NRF in South Africa","award":["109673"],"award-info":[{"award-number":["109673"]}]},{"name":"University of the Free State and the NRF in South Africa","award":["113327"],"award-info":[{"award-number":["113327"]}]},{"name":"University of the Free State and the NRF in South Africa","award":["96111"],"award-info":[{"award-number":["96111"]}]}],"content-domain":{"domain":["elsevier.com","sciencedirect.com"],"crossmark-restriction":true},"short-container-title":["Journal of Molecular Graphics and Modelling"],"published-print":{"date-parts":[[2018,10]]},"DOI":"10.1016\/j.jmgm.2018.06.019","type":"journal-article","created":{"date-parts":[[2018,6,30]],"date-time":"2018-06-30T05:34:12Z","timestamp":1530336852000},"page":"25-39","update-policy":"https:\/\/doi.org\/10.1016\/elsevier_cm_policy","source":"Crossref","is-referenced-by-count":8,"special_numbering":"C","title":["The stability, kinetics and inter-fragment electron communication of\u00a0the tautomers of twelve selected \u03b2-diketone molecules: A\u00a0computational study"],"prefix":"10.1016","volume":"85","author":[{"given":"Adebayo A.","family":"Adeniyi","sequence":"first","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-8120-6830","authenticated-orcid":false,"given":"Jeanet","family":"Conradie","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"78","reference":[{"issue":"1","key":"10.1016\/j.jmgm.2018.06.019_bib1","article-title":"Benchmarking continuum solvent models for keto\u00a0\u2212 enol tautomerizations","volume":"8733","author":"Mccann","year":"2015","journal-title":"J.\u00a0Phys. Chem. A"},{"key":"10.1016\/j.jmgm.2018.06.019_bib2","doi-asserted-by":"crossref","first-page":"1402","DOI":"10.1021\/acs.jpca.6b08707","article-title":"Effect of solvent polarizability on the keto\/enol equilibrium of selected bioactive molecules from the 1,3,4-Thiadiazole group with a 2,4-hydroxyphenyl function","volume":"121","author":"Matwijczuk","year":"2017","journal-title":"J.\u00a0Phys. Chem."},{"key":"10.1016\/j.jmgm.2018.06.019_bib3","series-title":"Internatio","first-page":"155","article-title":"Physical chemistry","author":"Barrow","year":"1961"},{"key":"10.1016\/j.jmgm.2018.06.019_bib4","doi-asserted-by":"crossref","first-page":"2680","DOI":"10.1021\/jo026629x","article-title":"Tautomerization of 2-acetylcyclohexanone. 1. Characterization of keto - enol\/enolate equilibria and reaction rates in water","volume":"18","author":"Iglesias","year":"2003","journal-title":"J.\u00a0Org. Chem."},{"issue":"eq 1","key":"10.1016\/j.jmgm.2018.06.019_bib5","first-page":"3","article-title":"Measuring structural and electronic effects on keto\u00a0\u2212 enol equilibrium in 1,3-dicarbonyl compounds","author":"Smith","year":"2016","journal-title":"J.\u00a0Chem. Educ."},{"issue":"6","key":"10.1016\/j.jmgm.2018.06.019_bib6","doi-asserted-by":"crossref","first-page":"392","DOI":"10.1021\/ed053p392","article-title":"An NMR study of keto-enol tautomerism in \u03b2[beta]-dicarbonyl compounds","volume":"53","author":"Drexler","year":"1976","journal-title":"J.\u00a0Chem. Educ."},{"issue":"22","key":"10.1016\/j.jmgm.2018.06.019_bib7","doi-asserted-by":"crossref","first-page":"8438","DOI":"10.1021\/la000800n","article-title":"Behavior of 1,1,1-Trifluoroacetylacetone and 1,1,1-Trifluoro-3-(2-thenoyl)acetone in aqueous micellar solutions of the cationic surfactants Tetradecyltrimethylammonium bromide and Tetradecyltrimethylammonium chloride","volume":"16","author":"Iglesias","year":"2000","journal-title":"Langmuir"},{"issue":"1","key":"10.1016\/j.jmgm.2018.06.019_bib8","doi-asserted-by":"crossref","first-page":"97","DOI":"10.1016\/S0020-1693(01)00292-4","article-title":"Structural, thermodynamic and kinetic consequences of a spectroscopic study of the equilibrium between isomeric forms of ferrocene-containing \u03b2-diketones","volume":"314","author":"du Plessis","year":"2001","journal-title":"Inorg. Chim. Acta."},{"key":"10.1016\/j.jmgm.2018.06.019_bib9","first-page":"13","article-title":"Thienyl-containing b-diketones: synthesis, characterization, crystal structure and keto-enol kinetics","volume":"61","author":"Conradie","year":"2008","journal-title":"S.\u00a0Afr. J. Chem."},{"key":"10.1016\/j.jmgm.2018.06.019_bib10","series-title":"Gaussian 09","author":"Frisch","year":"2009"},{"issue":"1","key":"10.1016\/j.jmgm.2018.06.019_bib11","doi-asserted-by":"crossref","first-page":"215","DOI":"10.1007\/s00214-007-0310-x","article-title":"The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other function","volume":"120","author":"Zhao","year":"2008","journal-title":"Theor Chem Acc"},{"key":"10.1016\/j.jmgm.2018.06.019_bib12","doi-asserted-by":"crossref","first-page":"2363","DOI":"10.1002\/jcc.23060","article-title":"Natural bond orbital Analysis\u202f: a critical overview of relationships to alternative bonding perspectives","volume":"33","author":"Weinhold","year":"2012","journal-title":"J\u00a0com"},{"issue":"6","key":"10.1016\/j.jmgm.2018.06.019_bib13","doi-asserted-by":"crossref","first-page":"628","DOI":"10.1002\/(SICI)1096-987X(19980430)19:6<628::AID-JCC5>3.0.CO;2-T","article-title":"Natural resonance Theory\u202f: III. Chemical applications","volume":"19","author":"Glendening","year":"1997","journal-title":"J.\u00a0Comput. Chem."},{"issue":"6","key":"10.1016\/j.jmgm.2018.06.019_bib14","doi-asserted-by":"crossref","first-page":"593","DOI":"10.1002\/(SICI)1096-987X(19980430)19:6<593::AID-JCC3>3.0.CO;2-M","article-title":"Natural resonance theory: I. General formalism","volume":"19","author":"Glendening","year":"1998","journal-title":"J.\u00a0Comput. Chem."},{"issue":"6","key":"10.1016\/j.jmgm.2018.06.019_bib15","doi-asserted-by":"crossref","first-page":"610","DOI":"10.1002\/(SICI)1096-987X(19980430)19:6<610::AID-JCC4>3.0.CO;2-U","article-title":"Natural resonance theory: II. Natural bond order and valency","volume":"19","author":"Glendening","year":"1997","journal-title":"J.\u00a0Comput. Chem."},{"key":"10.1016\/j.jmgm.2018.06.019_bib16","series-title":"NBO 6.0","author":"Glendening","year":"2013"},{"key":"10.1016\/j.jmgm.2018.06.019_bib17","doi-asserted-by":"crossref","first-page":"2900","DOI":"10.1063\/1.466432","article-title":"Natural energy decomposition analysis\u202f: an energy partitioning procedure for molecular interactions with application to weak hydrogen bonding, strong ionic, and moderate donor \u2013 acceptor interactions Natural energy decomposition analysis\u202f: an energy par","volume":"100","author":"Glendening","year":"1994","journal-title":"J.\u00a0Chem. Phys."},{"key":"10.1016\/j.jmgm.2018.06.019_bib18","series-title":"Firefly Version 8","author":"Granovsky","year":"2016"},{"issue":"11","key":"10.1016\/j.jmgm.2018.06.019_bib19","doi-asserted-by":"crossref","first-page":"1347","DOI":"10.1002\/jcc.540141112","article-title":"General atomic and molecular electronic structure system","volume":"14","author":"Schmidt","year":"1993","journal-title":"J.\u00a0Comput. Chem."},{"key":"10.1016\/j.jmgm.2018.06.019_bib20","series-title":"AIMAll","author":"Keith","year":"2017"},{"issue":"5","key":"10.1016\/j.jmgm.2018.06.019_bib21","doi-asserted-by":"crossref","first-page":"839","DOI":"10.1002\/jcc.20823","article-title":"cclib: a library for package-independent computational chemistry algorithms","volume":"29","author":"O\u2019boyle","year":"2008","journal-title":"J.\u00a0Comput. Chem."},{"key":"10.1016\/j.jmgm.2018.06.019_bib22","doi-asserted-by":"crossref","first-page":"5183","DOI":"10.1021\/acs.jpca.7b02047","article-title":"Insight into the bonding mechanism and the bonding covalency in noble gas\u00a0\u2212 noble metal Halides\u202f: an NBO\/NRT investigation","volume":"121","author":"Zhang","year":"2017","journal-title":"J.\u00a0Phys. Chem."},{"key":"10.1016\/j.jmgm.2018.06.019_bib23","series-title":"Organic Chemistry","author":"Wade","year":"2013"},{"issue":"2","key":"10.1016\/j.jmgm.2018.06.019_bib24","doi-asserted-by":"crossref","first-page":"194","DOI":"10.1021\/jp109547w","article-title":"First experimental characterization of a non-nuclear attractor in a dimeric magnesium(I) compound","volume":"115","author":"Platts","year":"2011","journal-title":"J.\u00a0Phys. Chem."},{"issue":"29","key":"10.1016\/j.jmgm.2018.06.019_bib25","doi-asserted-by":"crossref","first-page":"8387","DOI":"10.1021\/jp903016e","article-title":"Vidal I. Carbon-carbon weak interactions","volume":"113","author":"Alkorta","year":"2009","journal-title":"J.\u00a0Phys. Chem."},{"issue":"1","key":"10.1016\/j.jmgm.2018.06.019_bib26","doi-asserted-by":"crossref","first-page":"141","DOI":"10.1016\/j.theochem.2005.02.092","article-title":"Investigations of nonlinear optical (NLO) properties of Fe, Ru and Os organometallic complexes using high accuracy density functional theory (DFT) calculations","volume":"728","author":"de Silva","year":"2005","journal-title":"J\u00a0Mol Struct THEOCHEM"},{"issue":"1\u20132","key":"10.1016\/j.jmgm.2018.06.019_bib27","doi-asserted-by":"crossref","first-page":"109","DOI":"10.1016\/j.theochem.2004.12.048","article-title":"Density functional theory calculations on eta(5)-monocyclopentadienylnitrile cobalt complexes concerning their second-order nonlinear optical properties","volume":"729","author":"Mendes","year":"2005","journal-title":"J.\u00a0Mol. Struct."},{"issue":"1\u20133","key":"10.1016\/j.jmgm.2018.06.019_bib28","doi-asserted-by":"crossref","first-page":"195","DOI":"10.1016\/j.theochem.2003.08.009","article-title":"Nonlinear optical (NLO) properties of novel organometallic complexes: high accuracy density functional theory (DFT) calculations","volume":"639","author":"Liyanage","year":"2003","journal-title":"J\u00a0Mol Struct THEOCHEM"},{"issue":"35","key":"10.1016\/j.jmgm.2018.06.019_bib29","doi-asserted-by":"crossref","first-page":"9053","DOI":"10.1021\/ja974149v","article-title":"Density-functional approach to hardness evaluation and its use in the study of the maximum hardness principle","volume":"120","author":"Mineva","year":"1998","journal-title":"J.\u00a0Am. Chem. Soc."},{"issue":"10","key":"10.1016\/j.jmgm.2018.06.019_bib30","first-page":"1959","article-title":"Fukui indices from perturbed Kohn-Sham orbitals and regional softness from mayer atomic valences","volume":"105","author":"Mineva","year":"2001","journal-title":"J\u00a0Phys Chem A F Full J TitleJournal Phys Chem A"},{"key":"10.1016\/j.jmgm.2018.06.019_bib31","doi-asserted-by":"crossref","first-page":"590","DOI":"10.1016\/j.saa.2011.11.022","article-title":"FT-Raman, UV spectra and DFT calculations on monomeric and dimeric structure of 2-amino-5-bromobenzoic acid","volume":"86","author":"Karabacak","year":"2012","journal-title":"Spectrochim. Acta Part A Mol Biomol Spectrosc"},{"issue":"7","key":"10.1016\/j.jmgm.2018.06.019_bib32","doi-asserted-by":"crossref","first-page":"1494","DOI":"10.1021\/ja0116977","article-title":"On the hardness evaluation in solvent for neutral and charged systems","volume":"124","author":"De Luca","year":"2002","journal-title":"J.\u00a0Am. Chem. Soc."},{"key":"10.1016\/j.jmgm.2018.06.019_bib33","doi-asserted-by":"crossref","first-page":"94","DOI":"10.1016\/j.jfluchem.2012.07.016","article-title":"(hyper)polarizabilities of fluorinated benzenes: an ab initio investigation","volume":"144","author":"Dipole","year":"2012","journal-title":"J.\u00a0Fluorine Chem."},{"issue":"7","key":"10.1016\/j.jmgm.2018.06.019_bib34","doi-asserted-by":"crossref","first-page":"561","DOI":"10.1021\/ed064p561","article-title":"Recent advances in the concept of hard and soft acids and bases","volume":"64","author":"Pearson","year":"1987","journal-title":"J.\u00a0Chem. Educ."}],"container-title":["Journal of Molecular Graphics and Modelling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/api.elsevier.com\/content\/article\/PII:S109332631830130X?httpAccept=text\/xml","content-type":"text\/xml","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/api.elsevier.com\/content\/article\/PII:S109332631830130X?httpAccept=text\/plain","content-type":"text\/plain","content-version":"vor","intended-application":"text-mining"}],"deposited":{"date-parts":[[2025,10,21]],"date-time":"2025-10-21T20:58:29Z","timestamp":1761080309000},"score":1,"resource":{"primary":{"URL":"https:\/\/linkinghub.elsevier.com\/retrieve\/pii\/S109332631830130X"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2018,10]]},"references-count":34,"alternative-id":["S109332631830130X"],"URL":"https:\/\/doi.org\/10.1016\/j.jmgm.2018.06.019","relation":{},"ISSN":["1093-3263"],"issn-type":[{"value":"1093-3263","type":"print"}],"subject":[],"published":{"date-parts":[[2018,10]]},"assertion":[{"value":"Elsevier","name":"publisher","label":"This article is maintained by"},{"value":"The stability, kinetics and inter-fragment electron communication of\u00a0the tautomers of twelve selected \u03b2-diketone molecules: A\u00a0computational study","name":"articletitle","label":"Article Title"},{"value":"Journal of Molecular Graphics and Modelling","name":"journaltitle","label":"Journal Title"},{"value":"https:\/\/doi.org\/10.1016\/j.jmgm.2018.06.019","name":"articlelink","label":"CrossRef DOI link to publisher maintained version"},{"value":"article","name":"content_type","label":"Content Type"},{"value":"\u00a9 2018 Published by Elsevier Inc.","name":"copyright","label":"Copyright"}]}}