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Angular-group-induced bond alternation. I. Origin of the effect from Ab Initio calculations

✍ Scribed by Tadeusz M. Krygowski; Marcin Wisiorowski; Sean T. Howard; Leszek Z. Stolarczyk

Book ID: 104208028
Publisher: Elsevier Science
Year: 1997
Tongue: French
Weight: 451 KB
Volume: 53
Category: Article
ISSN: 0040-4020
DOI: 10.1016/s0040-4020(97)00826-0

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✦ Synopsis

It is shown that an angular group -XY attached to the benzene ring causes bond length alternation within tile ring. This angular-group-induced bond alternation (AGIBA) effect is studied in several mono-substituted benzene derivatives by means of the ab initio calculations. Different alternation patterns are found for angular groups of the -X-Y and -X=Y t)2aes. The origin of the AGIBA effect is traced to a competing i~dluence of through-space-~-electron interactions and a rehybridization effect at the substituted carbon atom. The AGIBA effect is shown to be strongly conformation dependent.

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