Conformational analysis of dibenzo[a,e]cyclooctadiene and three related heterocyclic compounds

descriptionPublicationkeyboard_double_arrow_right Article 19 May 2010 English Publisher:Springer Science and Business Media LLCJournal:Structural Chemistry, volume 21, pages 885-891 (issn: 1040-0400, eissn: 1572-9001,

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Authors: Alkorta, Ibon; Elguero, José;

doi: 10.1007/s11224-010-9625-7

handle: 10261/64973

Conformational analysis of dibenzo[a,e]cyclooctadiene and three related heterocyclic compounds

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Abstract

A theoretical B3LYP/6-311++G(d,p) study of four derivatives of cyclooctadiene bearing two aromatic or heteroaromatic rings is reported. The conformational analysis reproduces well the experimental results (minima and transition states). The GIAO calculated 1H and 13C chemical shifts proved useful in solving some stereochemical questions. © Springer Science+Business Media, LLC 2010.

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Related Organizations

Spanish National Research Council
Spain
Instituto de Química Médica
Spain

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