In pursuit of negative Fukui functions: examples where the highest occupied molecular orbital fails to dominate the chemical reactivity-Reference-Cited by-同舟云学术

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In pursuit of negative Fukui functions: examples where the highest occupied molecular orbital fails to dominate the chemical reactivity

Published:2012-10-23 Issue:7 Volume:19 Page:2779-2783
ISSN:1610-2940
Container-title:Journal of Molecular Modeling
language:en
Short-container-title:J Mol Model

Author:

Echegaray Eleonora,Cárdenas Carlos,Rabi Sandra,Rabi Nataly,Lee Sungmin,Zadeh Farnaz Heidar,Toro-Labbe Alejandro,Anderson James S. M.,Ayers Paul W.

Publisher

Springer Science and Business Media LLC

Subject

Computational Theory and Mathematics,Inorganic Chemistry,Organic Chemistry,Physical and Theoretical Chemistry,Computer Science Applications,Catalysis

Link

http://link.springer.com/content/pdf/10.1007/s00894-012-1637-3.pdf

Reference57 articles.

1. Ayers PW, Morrison RC, Roy RK (2002) Variational principles for describing chemical reactions: condensed reactivity indices. J Chem Phys 116:8731–8744

2. Melin J, Ayers PW, Ortiz JV (2007) Removing electrons can increase the electron density: a computational study of negative Fukui functions. J Phys Chem A 111:10017–10019

3. Bultinck P, Clarisse D, Ayers PW, Carbo-Dorca R (2011) The Fukui matrix: a simple approach to the analysis of the Fukui function and its positive character. Phys Chem Chem Phys 13:6110–6115

4. Ayers PW (2006) Can one oxidize an atom by reducing the molecule that contains it? Phys Chem Chem Phys 8:3387–3390

5. Bultinck P, Carbó-Dorca R (2003) Negative and infinite Fukui functions: the role of diagonal dominance in the hardness matrix. J Math Chem 34:67–74

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