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Letters in Organic Chemistry

Editor-in-Chief

ISSN (Print): 1570-1786
ISSN (Online): 1875-6255

Description of the Acid/Base Behavior of Organic Phosphines Using ab initio and Chemometric Approaches

Author(s): Regis T. Santiago, Felipe A. La Porta, Marcus V.J. Rocha, Teodorico C. Ramalho, Matheus P. Freitas and Elaine F.F. da Cunha

Volume 7, Issue 7, 2010

Page: [552 - 556] Pages: 5

DOI: 10.2174/157017810793362253

Price: $65

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.

Keywords: FERMO, HOMO-LUMO, molecular orbital, organic phosphines, Frontier Effective-for-Reaction Molecular Orbital, Density Functional Theory, acetonitrile, polarizable continuum model, Chemometric Analysis, principal component analysis, MLR model, B3LYP


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