期刊
JOURNAL OF COMPUTATIONAL CHEMISTRY
卷 28, 期 1, 页码 373-390出版社
WILEY
DOI: 10.1002/jcc.20524
关键词
rehybridization; s-character; hybridization; hydrogen bonding; stereoelectronic effects; cycloaromatization; strain
Dynamic variations in hybridization patterns (rehybridization) were analyzed at B3LYP/6-31G** and MP2/6-31+G* levels. Computations clearly illustrate the generality of rehybridization in a variety of chemical phenomena, which involve structural reorganization in hydrogen-bonded complexes, nonhyperconjugative stereoelectronic effects in saturated heterocycles, Mills-Nixon effect, and contrasting substituent effects in cycloaromatization reactions. (C) 2006 Wiley Periodicals, Inc.
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