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On the out‐of‐plane deformation of aromatic rings, and its representation by molecular mechanics
Author(s) -
Liljefors Tommy,
Tai Julia C.,
Li Shusen,
Allinger Norman L.
Publication year - 1987
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540080713
Subject(s) - deformation (meteorology) , representation (politics) , plane (geometry) , aromaticity , computational chemistry , classical mechanics , physics , materials science , geometry , chemistry , mathematics , quantum mechanics , composite material , molecule , politics , political science , law
It has been found that the previous MM2 (or MMP2) description of out‐of‐plane deformation of aromatic rings sometimes yields distortions which are much too large. As a result, rotational barriers involving distortions of such rings may be calculated to have values which are too low. Examples are collected and discussed. An alternative formulation, which appears to significantly reduce the calculational error, is presented.