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http://repositorio.ufla.br/jspui/handle/1/28458| Title: | Description of the acid/base behavior of organic phosphines using ab initio and chemometric approaches |
| Keywords: | 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 |
| Issue Date: | 2010 |
| Publisher: | Bentham Science |
| 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. |
| 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. |
| URI: | http://www.eurekaselect.com/87054 http://repositorio.ufla.br/jspui/handle/1/28458 |
| Appears in Collections: | DQI - Artigos publicados em periódicos |
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