Review of Experimental GAPT and Infrared Atomic Charges in Molecules
Autor(a) principal: | |
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Data de Publicação: | 2016 |
Outros Autores: | , , |
Tipo de documento: | Artigo |
Idioma: | eng |
Título da fonte: | Journal of the Brazilian Chemical Society (Online) |
Texto Completo: | http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50532016000600979 |
Resumo: | This 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. |
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Review of Experimental GAPT and Infrared Atomic Charges in Moleculesatomic chargesinfrared spectroscopyionization energiesatomic polar tensorsQTAIMThis 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.Sociedade Brasileira de Química2016-06-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersiontext/htmlhttp://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50532016000600979Journal of the Brazilian Chemical Society v.27 n.6 2016reponame:Journal of the Brazilian Chemical Society (Online)instname:Sociedade Brasileira de Química (SBQ)instacron:SBQ10.5935/0103-5053.20160105info:eu-repo/semantics/openAccessRichter,Wagner E.Duarte,Leonardo J.Silva,Arnaldo F.Bruns,Roy E.eng2016-06-21T00:00:00Zoai:scielo:S0103-50532016000600979Revistahttp://jbcs.sbq.org.brONGhttps://old.scielo.br/oai/scielo-oai.php||office@jbcs.sbq.org.br1678-47900103-5053opendoar:2016-06-21T00:00Journal of the Brazilian Chemical Society (Online) - Sociedade Brasileira de Química (SBQ)false |
dc.title.none.fl_str_mv |
Review of Experimental GAPT and Infrared Atomic Charges in Molecules |
title |
Review of Experimental GAPT and Infrared Atomic Charges in Molecules |
spellingShingle |
Review of Experimental GAPT and Infrared Atomic Charges in Molecules Richter,Wagner E. atomic charges infrared spectroscopy ionization energies atomic polar tensors QTAIM |
title_short |
Review of Experimental GAPT and Infrared Atomic Charges in Molecules |
title_full |
Review of Experimental GAPT and Infrared Atomic Charges in Molecules |
title_fullStr |
Review of Experimental GAPT and Infrared Atomic Charges in Molecules |
title_full_unstemmed |
Review of Experimental GAPT and Infrared Atomic Charges in Molecules |
title_sort |
Review of Experimental GAPT and Infrared Atomic Charges in Molecules |
author |
Richter,Wagner E. |
author_facet |
Richter,Wagner E. Duarte,Leonardo J. Silva,Arnaldo F. Bruns,Roy E. |
author_role |
author |
author2 |
Duarte,Leonardo J. Silva,Arnaldo F. Bruns,Roy E. |
author2_role |
author author author |
dc.contributor.author.fl_str_mv |
Richter,Wagner E. Duarte,Leonardo J. Silva,Arnaldo F. Bruns,Roy E. |
dc.subject.por.fl_str_mv |
atomic charges infrared spectroscopy ionization energies atomic polar tensors QTAIM |
topic |
atomic charges infrared spectroscopy ionization energies atomic polar tensors QTAIM |
description |
This 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. |
publishDate |
2016 |
dc.date.none.fl_str_mv |
2016-06-01 |
dc.type.driver.fl_str_mv |
info:eu-repo/semantics/article |
dc.type.status.fl_str_mv |
info:eu-repo/semantics/publishedVersion |
format |
article |
status_str |
publishedVersion |
dc.identifier.uri.fl_str_mv |
http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50532016000600979 |
url |
http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50532016000600979 |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
10.5935/0103-5053.20160105 |
dc.rights.driver.fl_str_mv |
info:eu-repo/semantics/openAccess |
eu_rights_str_mv |
openAccess |
dc.format.none.fl_str_mv |
text/html |
dc.publisher.none.fl_str_mv |
Sociedade Brasileira de Química |
publisher.none.fl_str_mv |
Sociedade Brasileira de Química |
dc.source.none.fl_str_mv |
Journal of the Brazilian Chemical Society v.27 n.6 2016 reponame:Journal of the Brazilian Chemical Society (Online) instname:Sociedade Brasileira de Química (SBQ) instacron:SBQ |
instname_str |
Sociedade Brasileira de Química (SBQ) |
instacron_str |
SBQ |
institution |
SBQ |
reponame_str |
Journal of the Brazilian Chemical Society (Online) |
collection |
Journal of the Brazilian Chemical Society (Online) |
repository.name.fl_str_mv |
Journal of the Brazilian Chemical Society (Online) - Sociedade Brasileira de Química (SBQ) |
repository.mail.fl_str_mv |
||office@jbcs.sbq.org.br |
_version_ |
1750318178343321600 |