The Journal of Physical Chemistry A

New Criterion of Aromaticity and Implications for the (4 n+ 2) π Rule

S Sakai

文献索引：Lee, Patrick S.; Sakai, Shogo; Hoerstermann, Peter; Roth, Wolfgang R.; Kallel, E. Adam; Houk Journal of the American Chemical Society, 2003 , vol. 125, # 19 p. 5839 - 5848

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被引用次数: 18

摘要

A new criterion of aromaticity for cyclic π-conjugated compounds is proposed on the basis of CiLC (CI/LMO/CASSCF) analysis founded on ab initio molecular orbital methods. The new criterion states that the all bonds should have equivalent electronic structures and the difference between weights for the singlet coupling and polarization terms (from CiLC analysis) should be small. The (4 n+ 2) π rule of aromaticity for cyclic π-conjugated ...