Quantification of molecular orbitals based on projection operators: applications to basicity prediction of organic compounds

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Details
  • Presentation type: Apresentação de Pôster / Poster Communications
  • Track: Chemical Reactivity
  • Keywords: Molecular Orbital; HOMO-LUMO; FERMO; Acid-base behaviour;

Authors:

  • 1 Universidade Federal de Lavras
  • 2 Instituto de Física e Química (IFQ) / univerisidade federal de itajubá / univerisidade federal de itajubá
  • 3 UNIVERSIDADE DE PERNAMBUCO

Quantification of molecular orbitals based on projection operators: applications to basicity prediction of organic compounds

Leticia Santos Braga

Universidade Federal de Lavras

Abstract

There are many cases for which the correlation between the HOMO energies and PA are not good.
In face these limitations, another approach arose to understand the chemical reactivity: the FERMO.
Investigated which MO was the best for describing the acidity of 30 compounds.
Strategy to quantify the FERMO localization was based on the use of projection operators.
The DFT functional B3LYP and the basis set 6-31G(d,p) were employed.

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