Condensed Fukui function: dependency on atomic charges
作者:
S. ARULMOZHIRAJA,
P. KOLANDAIVEL,
期刊:
Molecular Physics
(Taylor Available online 1997)
卷期:
Volume 90,
issue 1
页码: 55-62
ISSN:0026-8976
年代: 1997
DOI:10.1080/002689797172868
出版商: Taylor & Francis Group
数据来源: Taylor
摘要:
The condensed Fukui functions have been calculated using the Mulliken population analysis (MPA) and natural population analysis (NPA) schemes for the molecules BH2F, BH2Cl andtransandcisforms of the FC(O)OF and nitrosoethylene molecules and another isomer of nitrosoethylene, oxazete. The changes in the relative reactive sites of these molecules due to the MPA and NPA schemes have been reported. The basis set dependence of the condensed Fukui functions have also been studied. The concept of a larger condensed Fukui function for higher reactivities has been verified for the nitrosoethylene molecule.
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