Please use this identifier to cite or link to this item: http://repositorio.ufla.br/jspui/handle/1/28458
metadata.artigo.dc.title: Description of the acid/base behavior of organic phosphines using ab initio and chemometric approaches
metadata.artigo.dc.creator: Santiago, Regis T.
La Porta, Felipe A.
Rocha, Marcus V. J.
Ramalho, Teodorico C.
Freitas, Matheus P.
Cunha, Elaine F. F. da
metadata.artigo.dc.subject: Molecular orbital
Organic phosphines
Frontier effective-for-reaction molecular orbital
Density functional theory
Acetonitrile
Polarizable continuum model
Chemometric analysis
Principal component analysis
Orbitais moleculares
Fosfinas orgânicas
Fronteira eficaz para reação molecular orbital
Teoria da densidade funcional
Acetonitrilo
Modelo de formato contínuo polarizável
Análise quimiométrica
Análise de componentes principais
metadata.artigo.dc.publisher: Bentham Science
metadata.artigo.dc.date.issued: 2010
metadata.artigo.dc.identifier.citation: SANTIAGO, R. T. et al. Description of the acid/base behavior of organic phosphines using ab initio and chemometric approaches. Letters in Organic Chemistry, [S. l.], v. 7, n. 7, p. 552-556, 2010.
metadata.artigo.dc.description.abstract: The concept FERMO emerges as a tool to investigate the role of molecular orbitals used to describe the chemical bonds. Thus, calculations were carried out with a set of phosphines. Our data suggest that different molecular orbitals, beyond HOMO, can be used to describe the behavior of acid-base reactions.
metadata.artigo.dc.identifier.uri: http://www.eurekaselect.com/87054
http://repositorio.ufla.br/jspui/handle/1/28458
metadata.artigo.dc.language: en_US
Appears in Collections:DQI - Artigos publicados em periódicos

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