{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2022,6,1]],"date-time":"2022-06-01T19:40:14Z","timestamp":1654112414612},"reference-count":24,"publisher":"IGI Global","issue":"1","content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":[],"published-print":{"date-parts":[[2012,1,1]]},"abstract":"<p>The 2,4-dichlorophenoxyacetic acid (2,4-D) is applied to and recovered from the leaf surfaces of garden bean and corn plants. This paper examines the theoretical study of the 2,4-D IR and UV spectra as well as the determination of its optimized molecular structure. Theoretical calculations are performed at the density functional theory (DFT) levels. The different structural and electronic effects determining the molecular stability of the conformers are discussed in a comparative fashion. The optimized geometry was calculated via the B3LYP method with 6-311G(d,p) and 6-311++G(d,p) basis sets and the FT-IR spectra was calculated by the density functional B3LYP method with the 6-311++G(d,p) basis set. The scaled theoretical wavenumbers show good agreement with the experimental values. A detailed interpretation of the infrared spectra of 2,4-D is reported.<\/p>","DOI":"10.4018\/ijcce.2012010101","type":"journal-article","created":{"date-parts":[[2012,1,26]],"date-time":"2012-01-26T16:00:40Z","timestamp":1327593640000},"page":"1-11","source":"Crossref","is-referenced-by-count":0,"title":["Theoretical Studies on the Structure and Spectroscopic Properties of 2,4-D (2,4-Diclorofenoxiacetic Acid)"],"prefix":"10.4018","volume":"2","author":[{"given":"Mar\u00eda G.","family":"Andino","sequence":"first","affiliation":[{"name":"Universidad Nacional del Nordeste, Argentina"}]},{"given":"Mariela I.","family":"Profeta","sequence":"additional","affiliation":[{"name":"Universidad Nacional del Nordeste, Argentina"}]},{"given":"Jorge M.","family":"Romero","sequence":"additional","affiliation":[{"name":"Universidad Nacional del Nordeste, Argentina"}]},{"given":"Nelly L.","family":"Jorge","sequence":"additional","affiliation":[{"name":"Universidad Nacional del Nordeste, Argentina"}]},{"given":"Eduardo A.","family":"Castro","sequence":"additional","affiliation":[{"name":"Research Institute of Theoretical and Applied Physical-Chemistry (INIFTA), Argentina"}]}],"member":"2432","reference":[{"key":"ijcce.2012010101-0","author":"L. J.Audus","year":"1964","journal-title":"Physiology and biochemistry of herbicides"},{"key":"ijcce.2012010101-1","doi-asserted-by":"publisher","DOI":"10.1016\/0009-2797(88)90051-8"},{"key":"ijcce.2012010101-2","author":"E.Baradon","year":"1982","journal-title":"Plaguicidas modernos y su acci\u00f3n bioqu\u00edmica"},{"key":"ijcce.2012010101-3","doi-asserted-by":"publisher","DOI":"10.1063\/1.464913"},{"key":"ijcce.2012010101-4","author":"R. W.Bovey","year":"1980","journal-title":"The science of 2,4-D and associated phenoxy herbicides"},{"key":"ijcce.2012010101-5","author":"A. S.Crafts","year":"1961","journal-title":"Chemistry and mode of action of herbicides"},{"key":"ijcce.2012010101-6","author":"A. S.Crafts","year":"1962","journal-title":"Weed control"},{"key":"ijcce.2012010101-7","author":"R.Cremlyn","year":"1979","journal-title":"Pesticides: Preparation and mode of action"},{"key":"ijcce.2012010101-8","author":"A.Frisch","year":"2000","journal-title":"GaussView user manual"},{"key":"ijcce.2012010101-9","author":"M. J.Frisch","year":"2004","journal-title":"GaussView user manual"},{"key":"ijcce.2012010101-10","author":"A. W.Galston","year":"1980","journal-title":"The life of the green plant"},{"key":"ijcce.2012010101-11","author":"M. B.Green","year":"1974","journal-title":"Polychloroaromatic compounds"},{"key":"ijcce.2012010101-12","unstructured":"Gruzdyev, G. S., Zinchenko, V. A., Kalinin, V. A., & Slovtsov, R. I. (1983). The chemical protection of plants. Moscow, Russia: Mir."},{"issue":"3","key":"ijcce.2012010101-13","first-page":"189","article-title":"Prenatal effects of 2,4,5-T, 2,4,5-trichlorophenol, and phenoxyacetic acid in mice.","volume":"13","author":"R. D.Hood","year":"1979","journal-title":"Journal of Environmental Science and Health"},{"key":"ijcce.2012010101-14","doi-asserted-by":"publisher","DOI":"10.1016\/j.theochem.2004.07.034"},{"key":"ijcce.2012010101-15","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.37.785"},{"key":"ijcce.2012010101-16","doi-asserted-by":"publisher","DOI":"10.1038\/bjc.1985.186"},{"key":"ijcce.2012010101-17","author":"H.Martin","year":"1973","journal-title":"The scientific principles of crop protection"},{"key":"ijcce.2012010101-18","unstructured":"National Institute of Advanced Industrial Science and Technology. (2010). Spectral database for organic compounds. Retrieved from http:\/\/riodb01.ibase.aist.go.jp\/sdbs\/"},{"key":"ijcce.2012010101-19","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.540030212"},{"key":"ijcce.2012010101-20","volume":"Vol. 4","author":"C.Slater","year":"1974","journal-title":"The self-consistent field for molecules and solids: Quantum theory of molecules and solids"},{"key":"ijcce.2012010101-21","doi-asserted-by":"crossref","first-page":"791","DOI":"10.1039\/p29760000791","article-title":"Herbicides. Part I. Crystal structure of 2,4-D (2,4-dichlorophenoxyacetic acid).","volume":"2","author":"G.Smith","year":"1976","journal-title":"Journal of the Chemical Society, Perkin Transactions"},{"key":"ijcce.2012010101-22","doi-asserted-by":"publisher","DOI":"10.1016\/j.saa.2007.12.022"},{"key":"ijcce.2012010101-23","first-page":"291","article-title":"AM1 treatment of some phenoxyacetic acid herbicides.","volume":"24","author":"L.Turker","year":"2000","journal-title":"Turkish Journal of Biology"}],"container-title":["International Journal of Chemoinformatics and Chemical Engineering"],"original-title":[],"language":"ng","link":[{"URL":"https:\/\/www.igi-global.com\/viewtitle.aspx?TitleId=63430","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2022,6,1]],"date-time":"2022-06-01T19:26:55Z","timestamp":1654111615000},"score":1,"resource":{"primary":{"URL":"https:\/\/services.igi-global.com\/resolvedoi\/resolve.aspx?doi=10.4018\/ijcce.2012010101"}},"subtitle":[""],"short-title":[],"issued":{"date-parts":[[2012,1,1]]},"references-count":24,"journal-issue":{"issue":"1","published-print":{"date-parts":[[2012,1]]}},"URL":"https:\/\/doi.org\/10.4018\/ijcce.2012010101","relation":{},"ISSN":["2155-4110","2155-4129"],"issn-type":[{"value":"2155-4110","type":"print"},{"value":"2155-4129","type":"electronic"}],"subject":[],"published":{"date-parts":[[2012,1,1]]}}}