DFT Study on Hydrogen-Bond-Enhanced Aromaticity/Antiaromaticity of the Rings Involved in the π-Conjugated Hydrogen-Bond System: 3-Hydroxy-2H-benzocyclo(propen and penten)-2-ones and 6-Hydroxy-5H-benzocyclohepten-5-one

descriptionPublicationkeyboard_double_arrow_right Article 01 Jul 2012 English Publisher:Oxford University Press (OUP)Journal:Bulletin of the Chemical Society of Japan, volume 85, pages 836-838 (issn: 0009-2673, eissn: 1348-0634,

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Authors: Fumio Imashiro;

doi: 10.1246/bcsj.20120050

DFT Study on Hydrogen-Bond-Enhanced Aromaticity/Antiaromaticity of the Rings Involved in the π-Conjugated Hydrogen-Bond System: 3-Hydroxy-2H-benzocyclo(propen and penten)-2-ones and 6-Hydroxy-5H-benzocyclohepten-5-one

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Abstract

Abstract In a C=O···HO hydrogen bond incorporated into a π-conjugation system involving ring structures the hydrogen bond decreases the bond alternation of the system and enhances the aromaticity/antiaromaticity of the involved rings depending on the number of π-electrons, influencing stability of the system and barrier to proton transfer along the hydrogen bond.

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