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

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

Volume: 7 Issue: 7

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

Affiliation:

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

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.

Cite this article as:

T. Santiago Regis, A. La Porta Felipe, V.J. Rocha Marcus, C. Ramalho Teodorico, P. Freitas Matheus and F.F. da Cunha Elaine, Description of the Acid/Base Behavior of Organic Phosphines Using ab initio and Chemometric Approaches, Letters in Organic Chemistry 2010; 7 (7) . https://dx.doi.org/10.2174/157017810793362253