Journal
JOURNAL OF MOLECULAR MODELING
Volume 19, Issue 7, Pages 2779-2783Publisher
SPRINGER
DOI: 10.1007/s00894-012-1637-3
Keywords
Conceptual density functional theory; Fukui function; Frontier effective for reaction; Redox induced electron transfer; Orbital relaxation
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Funding
- Canada Research Chairs
- Natural Sciences and Engineering Research Council of Canada (NSERC)
- Fondecyt [1090460, 11090013]
- Financiamiento basal para centros cientificos y tecnologicos de excelencia
- NSERC
- Japan Society for the Promotion of Science (JSPS)
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In our quest to explore molecules with chemically significant regions where the Fukui function is negative, we explored reactions where the frontier orbital that indicates the sites for electrophilic attack is not the highest occupied molecular orbital. The highest occupied molecular orbital (HOMO) controls the location of the regions where the Fukui function is negative, supporting the postulate that negative values of the Fukui function are associated with orbital relaxation effects and nodal surfaces of the frontier orbitals. Significant negative values for the condensed Fukui function, however, were not observed.
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