Approximate Self‐Consistent Molecular Orbital Method and Repulsive Bonding of Monocarbocyclic Π System
作者:
Cheng Chen,
期刊:
Journal of the Chinese Chemical Society
(WILEY Available online 1972)
卷期:
Volume 19,
issue 1
页码: 19-33
ISSN:0009-4536
年代: 1972
DOI:10.1002/jccs.197200003
出版商: WILEY‐VCH Verlag
数据来源: WILEY
摘要:
AbstractZero differential overlap (ZDO) approximation1,2)and the consideration of long range (meta and para bonds etc) bonding are applied in this semiempirical LCAO‐SCF MO method. Effective Huckel type formulation and diagonalization procedure of symmetry adapted analysis simplify the computational procedure as well as give a clear and intuitive localized bonding behavior of the carbocyclic molecules. The long range repulsive bonds are defined and discussed between aromatic and non‐aromatic cases. Such bonds are closely correlated to the rigidity and distortion of ring systems. Benzene is the most stable species among the 6π electron systems, and there will be some new explanation of Dewar resonance structures due to the consideration of long range para repulsive bonds in this
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