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• W2057711985 abstract "It is shown that an angular group -XY attached to the benzene ring causes bond length alternation within the 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 types. The origin of the AGIBA effect is traced to a competing influence of through-space-π-electron interactions and a rehybridization effect at the substituted carbon atom. The AGIBA effect is shown to be strongly conformation dependent." @default.
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• W2057711985 date "1997-09-01" @default.
• W2057711985 modified "2023-10-10" @default.
• W2057711985 title "Angular-group-induced bond alternation. I. Origin of the effect from Ab Initio calculations" @default.
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• W2057711985 doi "https://doi.org/10.1016/s0040-4020(97)00826-0" @default.
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