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Bond Alternation and Energy Increment in Linear and Angular Isomers of [N]Phenylenes
Author(s) -
Lin ChiuLing,
Chu SanYan,
Ou MingChiu
Publication year - 1998
Publication title -
journal of the chinese chemical society
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.329
H-Index - 45
eISSN - 2192-6549
pISSN - 0009-4536
DOI - 10.1002/jccs.199800002
Subject(s) - chemistry , alternation (linguistics) , benzene , ab initio , unit (ring theory) , energy (signal processing) , computational chemistry , ring (chemistry) , crystallography , molecular physics , organic chemistry , quantum mechanics , physics , linguistics , mathematics education , philosophy , mathematics
From recent accurate ab initio calculation on [N]phenylenes by Schulman and Disch, some regular patterns for bond alternation and energy increment can be found. We interpreted these results by considering a “unit cell” of interior benzene rings fused to two four‐membered rings in either linear or angular fashion. Our model works better in accounting for the structure than for the energy.