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Approximate Self‐Consistent Molecular Orbital Method and Repulsive Bonding of Monocarbocyclic Π System
Author(s) -
Chen Cheng
Publication year - 1972
Publication title -
journal of the chinese chemical society
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.329
H-Index - 45
eISSN - 2192-6549
pISSN - 0009-4536
DOI - 10.1002/jccs.197200003
Subject(s) - chemistry , rigidity (electromagnetism) , computational chemistry , ring (chemistry) , molecule , benzene , linear combination of atomic orbitals , molecular physics , molecular orbital , chemical physics , quantum mechanics , physics , organic chemistry
Zero differential overlap (ZDO) approximation 1,2) 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 work.