Formyl Group as a Source of AGIBA Effect in Mono-, Di- and Tri- Formylo Derivatives of Benzene

• Autorzy: Frączak B. T. , Krygowski T. M. , Cyrański M. K. , Korybut-Daszkiewicz B
• Języki publikacji: EN

Abstrakty

EN

Experimental geometry of 1,3,5-triformylobenzene and the optimized geometry of mono, meta- and para- diformylo - and 1,3,5-triformylo- benzene deriva tives were used for analysis of structural and energetic consequences of angular group induced bond alternation (AGIBA) effect of substituent. The effect is mostly observed by a substantial imbalance of the Kekulé structures of the ring in molecules in questions - the cis-type bonds in the ring in respect to CO bond in the formyl groups are al ways longer than the trans ones. Energetic differences between molecules with and with out AGIBA ef fects are rather small. Key words: substituent effect, pi-electron delocalization, canonical structures, AGIBA

Słowa kluczowe

EN

substituent effect; pi-electron delocalization; canonical structures; AGIBA

• Wydawca: Polskie Towarzystwo Chemiczne
• Czasopismo: Polish Journal of Chemistry
• Rocznik: 2008
• Tom: Vol. 82, nr 10
• Strony: 1999--2007
• Opis fizyczny: Bibliogr. 22 poz., rys.

Twórcy

autor

Frączak B. T.

autor

Krygowski T. M.

autor

Cyrański M. K.

autor

Korybut-Daszkiewicz B

• Department of Chemistry, University of Warsaw, Pasteura 1, 02-093 Warsaw, Poland,

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