期刊
CHEMICAL PHYSICS LETTERS
卷 478, 期 4-6, 页码 310-322出版社
ELSEVIER
DOI: 10.1016/j.cplett.2009.07.086
关键词
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资金
- FONDEF [CTICV002]
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.
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