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.
Skip Nav Destination
Research Article| December 10 2008
Efficient evaluation of analytic Fukui functions
J. V. Ortiz;
Roberto Flores-Moreno, Junia Melin, J. V. Ortiz, Gabriel Merino; Efficient evaluation of analytic Fukui functions. J. Chem. Phys. 14 December 2008; 129 (22): 224105. https://doi.org/10.1063/1.3036926
Download citation file: