Articulo
Local reactivity descriptors from degenerate frontier molecular orbitals
CHEMICAL PHYSICS LETTERS (PRINT);
CHEM PHYS LETT (PRINT)
Registro en:
1873-4448
CTICV002
WOS:000269185000040
0009-2614
Autor
MARTINEZ-ARAYA, JORGE
Institución
Resumen
Conceptual Density Functional Theory (DFT) has proposed a set of local descriptors to measure the reactivity on specific sites of a molecule, as an example dual descriptor has been successfully used in analyzing interesting systems to understand their local reactivity, however under the frozen orbital approximation (FOA), it is defined from non-degenerate frontier molecular orbitals (FMOs). In this work, the degeneration is taken into account to propose approximated expressions to obtain the dual descriptor, nucleophilic and electrophilic Fukui functions in closed-shell systems. The proposed expressions have been tested on molecules presenting degenerate FMOs. (C) 2009 Elsevier B. V. All rights reserved. The author wishes to thank the financial support from Program B: HPC & Materials SEPARI Centro TIC, FONDEF project CTICV002. 23 FONDEF jorge.martinez@separi.cl FONDEF [CTICV002] 6 FONDEF 478