Conformational analysis of some pyridinium phenolates and synthetic precursors based on X-ray and IR characterisations

This manuscript reports X-ray and IR characterizations of representative pyridinium phenolates, model compounds for nonlinear optics. These analyses reveal the close dependence existing between molecular structure and the contribution of quinone and zwitterionic limiting forms. The bond length alter...

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Bibliographic Details
Published in:Tetrahedron 2014-05, Vol.70 (19), p.3116-3122
Main Authors: Chaumeil, Hélène, Neuburger, Markus, Jacques, Patrice, Tschamber, Théophile, Diemer, Vincent, Carré, Christiane
Format: Article
Language:English
Subjects:
Alternations
Bond length alternation
Bonding
Chemical Sciences
Conformational analysis
Constraining
Infra-red spectra
Material chemistry
Nonlinear optics
Precursors
Quinone
Quinones
X-ray crystal structures
X-rays
Zwitterion
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Summary:This manuscript reports X-ray and IR characterizations of representative pyridinium phenolates, model compounds for nonlinear optics. These analyses reveal the close dependence existing between molecular structure and the contribution of quinone and zwitterionic limiting forms. The bond length alternation (BLA) values, the well-known parameter correlated to hyperpolarisability β, are also discussed and compared with literature data. [Display omitted]
ISSN:0040-4020
1464-5416
DOI:10.1016/j.tet.2014.03.066