Bond Alternation and Energy Increment in Linear and Angular Isomers of [N]Phenylenes
作者:
Chiu‐Ling Lin,
San‐Yan Chu,
Ming‐Chiu Ou,
期刊:
Journal of the Chinese Chemical Society
(WILEY Available online 1998)
卷期:
Volume 45,
issue 1
页码: 13-16
ISSN:0009-4536
年代: 1998
DOI:10.1002/jccs.199800002
出版商: WILEY‐VCH Verlag
关键词: [N]Phenylene;Density functional calculation;Bond alternation
数据来源: WILEY
摘要:
AbstractFrom 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 e
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