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On the difference in bond orders between HMO and PPP methods
Author(s) -
Randić Milan,
Plavšića Dejan,
Trinajstić Nenad
Publication year - 1990
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560370414
Subject(s) - conjugated system , benzene , valence bond theory , valence (chemistry) , chemistry , bond , bond order , computational chemistry , molecule , topology (electrical circuits) , bond length , combinatorics , polymer , mathematics , organic chemistry , business , molecular orbital , finance
We have examined variations in bond orders in conjugated hydrocarbons that follow improvement in MO calculations on going from topological Hückel MO to self‐consistent Pariser‐Parr‐Pople–type calculations. Differences in individual bond orders can be interpreted as pointing to increased weights of selected Kekulé valence structures. Significantly, so indicated valence structures are those with the largest number of formal Kekulé benzene rings or the largest contribution to molecular resonance energy in terms of conjugated circuits.