Efficient evaluation of analytic Fukui functions.
An efficient method for the analytic evaluation of Fukui functions is proposed. Working equations are derived and numerical results are used to validate the method on medium size set of molecules. In addition to the obvious advantages of analytic differentiation, the proposed method is efficient enough to be considered a practical alternative to the finite difference formulation used routinely. The reliability of the approximations used here is demonstrated and discussed. Problems found in other methods for prediction of electrophilic centers are corrected automatically when using the new method.
Flores-Moreno
Roberto
R
Department of Chemistry and Biochemistry, Auburn University, Auburn, Alabama 36849-5312, USA. rflores@quijote.ugto.mx
Melin
Junia
J
Ortiz
J V
JV
Merino
Gabriel
G