Review Of Experimental Gapt And Infrared Atomic Charges In Molecules

dc.creatorRichter
dc.creatorWagner E.; Duarte
dc.creatorLeonardo J.; Silva
dc.creatorArnaldo F.; Bruns
dc.creatorRoy E.
dc.date2016
dc.datejun
dc.date2017-11-13T13:55:12Z
dc.date2017-11-13T13:55:12Z
dc.date.accessioned2018-03-29T06:08:41Z
dc.date.available2018-03-29T06:08:41Z
dc.identifierJournal Of The Brazilian Chemical Society. Soc Brasileira Quimica, v. 27, p. 979 - 991, 2016.
dc.identifier0103-5053
dc.identifier1678-4790
dc.identifierWOS:000376600600001
dc.identifier10.5935/0103-5053.20160105
dc.identifierhttp://www.scielo.br/scielo.php?pid=S0103-50532016000600979&script=sci_arttext
dc.identifierhttp://repositorio.unicamp.br/jspui/handle/REPOSIP/329599
dc.identifier.urihttp://repositorioslatinoamericanos.uchile.cl/handle/2250/1366624
dc.descriptionFundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)
dc.descriptionConselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)
dc.descriptionCoordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)
dc.descriptionConselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)
dc.descriptionFundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)
dc.descriptionThis review contains experimental values of polar tensors and generalized atomic polar tensor (GAPT) charges determined since the publication of the polar tensor formulism for infrared intensity interpretation in 1961. GAPT charges, also called mean dipole moment derivatives, for 167 atoms of 67 molecules are discussed and compared with infrared charges also determined completely from experimental intensities. The importance of the charge transfer and polarization dynamic contributions to the GAPT charge are emphasized as they differentiate this charge from most theoretically calculated charges. The inclusion of these dynamic contributions is shown to be necessary to provide adequate numerical descriptions of core electron ionization energy processes. These contributions are expected to be important in studies of chemical reactivity.
dc.description27
dc.description6
dc.description979
dc.description991
dc.descriptionFundacao de Amparo a Pesquisa do Estado de Sao Paulo (FAPESP)
dc.descriptionConselho Nacional de Desenvolvimento Cientifico e Tecnologico (CNPq)
dc.descriptionCoordenacao de Aperfeicoamento de Pessoal de Nivel Superior (CAPES)
dc.descriptionCNPq [140711/2013-9]
dc.descriptionFAPESP [2014/21241-9, 09/09678-4]
dc.descriptionFundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)
dc.descriptionConselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)
dc.descriptionCoordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)
dc.descriptionConselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)
dc.descriptionFundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)
dc.languageEnglish
dc.publisherSoc Brasileira Quimica
dc.publisherSão Paulo
dc.relationJournal of the Brazilian Chemical Society
dc.rightsaberto
dc.sourceWOS
dc.subjectAtomic Charges
dc.subjectInfrared Spectroscopy
dc.subjectIonization Energies
dc.subjectAtomic Polar Tensors
dc.subjectQtaim
dc.titleReview Of Experimental Gapt And Infrared Atomic Charges In Molecules
dc.typeArtículos de revistas


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