A Theoretical Discrimination of Active Regions of Molecules in Chemical Reactions
作者:
Hiroshi Fujimoto,
Nobuaki Koga,
Masayuki Endo,
Itaru Hataue,
Kenichi Fukui,
期刊:
Israel Journal of Chemistry
(WILEY Available online 1983)
卷期:
Volume 23,
issue 1
页码: 49-52
ISSN:0021-2148
年代: 1983
DOI:10.1002/ijch.198300006
出版商: WILEY‐VCH Verlag
数据来源: WILEY
摘要:
AbstractPairwise orbital transformations in reagents and in reactants indicate which parts of molecules participate actively in chemical reactions. Similar orbitals are obtained for different molecules, demonstrating common features of the relevant reaction, and different orbitals are obtained for the same molecule, reflecting multiple types of reactivities of organic compounds. The possibility of analyzing the roles of orbital interactions along a reaction pathway is demonstrated.
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