The linear relationship between Koopmans' and hydrogen bond energies for some simple carbonyl molecules

Detalhes bibliográficos
Autor(a) principal: Bruns,Roy E.
Data de Publicação: 2002
Outros Autores: Haiduke,Roberto L. A., Amaral,Antonia T. do
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=S0103-50532002000600011
Resumo: Recently Galabov and Bobadova-Parvanova have shown that the energy of hydrogen bond formation calculated at the HF/6-31G(d,p) level is highly correlated with the molecular electrostatic potential at the acceptor site for a number of simple carbonyl compounds. Here it is shown that the electrostatic potential can be replaced by Koopmans' energy. The correlation between this energy and the hydrogen bond formation energy is just as high as the one observed by Galabov and Bobadova-Parvanova. The Siegbahn simple potential relating Koopmans' energies and GAPT charges shows that the hydrogen bond energy is not simply correlated with the charge of the acceptor site because the charges on the neighboring atoms are also important in the hydrogen bonding process.
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spelling The linear relationship between Koopmans' and hydrogen bond energies for some simple carbonyl moleculeshydrogen bondingatomic chargesKoopmans'energyQSARRecently Galabov and Bobadova-Parvanova have shown that the energy of hydrogen bond formation calculated at the HF/6-31G(d,p) level is highly correlated with the molecular electrostatic potential at the acceptor site for a number of simple carbonyl compounds. Here it is shown that the electrostatic potential can be replaced by Koopmans' energy. The correlation between this energy and the hydrogen bond formation energy is just as high as the one observed by Galabov and Bobadova-Parvanova. The Siegbahn simple potential relating Koopmans' energies and GAPT charges shows that the hydrogen bond energy is not simply correlated with the charge of the acceptor site because the charges on the neighboring atoms are also important in the hydrogen bonding process.Sociedade Brasileira de Química2002-11-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersiontext/htmlhttp://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50532002000600011Journal of the Brazilian Chemical Society v.13 n.6 2002reponame:Journal of the Brazilian Chemical Society (Online)instname:Sociedade Brasileira de Química (SBQ)instacron:SBQ10.1590/S0103-50532002000600011info:eu-repo/semantics/openAccessBruns,Roy E.Haiduke,Roberto L. A.Amaral,Antonia T. doeng2015-11-26T00:00:00Zoai:scielo:S0103-50532002000600011Revistahttp://jbcs.sbq.org.brONGhttps://old.scielo.br/oai/scielo-oai.php||office@jbcs.sbq.org.br1678-47900103-5053opendoar:2015-11-26T00:00Journal of the Brazilian Chemical Society (Online) - Sociedade Brasileira de Química (SBQ)false
dc.title.none.fl_str_mv The linear relationship between Koopmans' and hydrogen bond energies for some simple carbonyl molecules
title The linear relationship between Koopmans' and hydrogen bond energies for some simple carbonyl molecules
spellingShingle The linear relationship between Koopmans' and hydrogen bond energies for some simple carbonyl molecules
Bruns,Roy E.
hydrogen bonding
atomic charges
Koopmans'energy
QSAR
title_short The linear relationship between Koopmans' and hydrogen bond energies for some simple carbonyl molecules
title_full The linear relationship between Koopmans' and hydrogen bond energies for some simple carbonyl molecules
title_fullStr The linear relationship between Koopmans' and hydrogen bond energies for some simple carbonyl molecules
title_full_unstemmed The linear relationship between Koopmans' and hydrogen bond energies for some simple carbonyl molecules
title_sort The linear relationship between Koopmans' and hydrogen bond energies for some simple carbonyl molecules
author Bruns,Roy E.
author_facet Bruns,Roy E.
Haiduke,Roberto L. A.
Amaral,Antonia T. do
author_role author
author2 Haiduke,Roberto L. A.
Amaral,Antonia T. do
author2_role author
author
dc.contributor.author.fl_str_mv Bruns,Roy E.
Haiduke,Roberto L. A.
Amaral,Antonia T. do
dc.subject.por.fl_str_mv hydrogen bonding
atomic charges
Koopmans'energy
QSAR
topic hydrogen bonding
atomic charges
Koopmans'energy
QSAR
description Recently Galabov and Bobadova-Parvanova have shown that the energy of hydrogen bond formation calculated at the HF/6-31G(d,p) level is highly correlated with the molecular electrostatic potential at the acceptor site for a number of simple carbonyl compounds. Here it is shown that the electrostatic potential can be replaced by Koopmans' energy. The correlation between this energy and the hydrogen bond formation energy is just as high as the one observed by Galabov and Bobadova-Parvanova. The Siegbahn simple potential relating Koopmans' energies and GAPT charges shows that the hydrogen bond energy is not simply correlated with the charge of the acceptor site because the charges on the neighboring atoms are also important in the hydrogen bonding process.
publishDate 2002
dc.date.none.fl_str_mv 2002-11-01
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=S0103-50532002000600011
url http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50532002000600011
dc.language.iso.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv 10.1590/S0103-50532002000600011
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.13 n.6 2002
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
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