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Structure of transition states in forbidden pericyclic reactions. The second‐order similarity approach
Author(s) -
Ponec R.,
Strnad M.
Publication year - 1992
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.610051109
Subject(s) - pericyclic reaction , chemistry , antiaromaticity , similarity (geometry) , generalization , quantum chemical , aromaticity , computational chemistry , transition state , order (exchange) , chemical physics , molecule , organic chemistry , mathematics , catalysis , mathematical analysis , finance , artificial intelligence , computer science , economics , image (mathematics)
The recently proposed similarity approach to the Evans/Dewar concept of aromaticity of transition states was generalized by introducing the second‐order similarity index. This generalization is especially convenient for the characterization of antiaromatic transition states in forbidden reactions since, owing to the partial incusion of electron correlation in the second‐order index, the detailed specification of their structure in terms of the electron states of these biradicaloid species becomes possible. The results obtained are in complete agreement with the conclusions of independent quantum chemical analyses.