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Absolute hardness and aromaticity: MNDO study of benzenoid hydrocarbons
Author(s) -
Zhou Zhongxiang,
Navangul Himanshoo V.
Publication year - 1990
Publication title -
journal of physical organic chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.325
H-Index - 66
eISSN - 1099-1395
pISSN - 0894-3230
DOI - 10.1002/poc.610031203
Subject(s) - mndo , aromaticity , chemistry , computational chemistry , measure (data warehouse) , organic chemistry , molecule , database , computer science
Absolute hardness calculated by the MNDO method has been shown to be a good measure of aromaticity for 14 benzenoid hydrocarbons. Comparisons among hardnesses at different levels of approximation are given. The parallelism of the aromaticity and hardness concepts in benzenoids is elaborated.