From anisole to 1,2,4,5‐tetramethoxybenzene: Theoretical study of the factors that determine the conformation of methoxy groups on a benzene ring | Zendy

Velde Christophe Vande | Zendy; Bultinck Evi | Zendy; Tersago Karla | Zendy; Alsenoy Christian Van | Zendy; Blockhuys Frank | Zendy

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From anisole to 1,2,4,5‐tetramethoxybenzene: Theoretical study of the factors that determine the conformation of methoxy groups on a benzene ring

Author(s) -

Velde Christophe Vande,

Bultinck Evi,

Tersago Karla,

Alsenoy Christian Van,

Blockhuys Frank

Publication year - 2006

Publication title -

international journal of quantum chemistry

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.484

H-Index - 105

eISSN - 1097-461X

pISSN - 0020-7608

DOI - 10.1002/qua.21183

Subject(s) - anisole , coplanarity , benzene , ring (chemistry) , chemistry , computational chemistry , series (stratigraphy) , quantum chemical , aromaticity , stereochemistry , preference , crystallography , molecule , organic chemistry , mathematics , geometry , catalysis , paleontology , statistics , biology

Unhindered ortho ‐dimethoxy‐substituted phenyl rings often display a coplanar conformation. A theoretical study of a series of methoxybenzenes consisting of methoxybenzene (anisole), the three dimethoxybenzenes, and 1,2,4,5‐tetramethoxybenzene, at the DFT/B3LYP/6‐311++G** level of theory, allows us to identify the factors influencing the conformational preference and attribute the coplanarity of such methoxy groups to mesomeric effects. © 2006 Wiley Periodicals, Inc. Int J Quantum Chem, 2007

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