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Evidence of dimerization through C—H···O interactions in liquid 4-methoxybenzaldehyde from Raman spectra and ab initio calculations

✍ Scribed by Paulo J. A. Ribeiro-Claro; L. A. E. Batista de Carvalho; Ana M. Amado

Book ID: 101246102
Publisher: John Wiley and Sons
Year: 1997
Tongue: English
Weight: 355 KB
Volume: 28
Category: Article
ISSN: 0377-0486
DOI: 10.1002/(sici)1097-4555(199711)28:11<867::aid-jrs175>3.0.co;2-6

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✦ Synopsis

The vibrational spectra of 4-methoxybenzaldehyde in the liquid phase show pairs of bands whose temperature-and solvent-dependent behaviour can hardly be interpreted only in terms of a cis-trans conformational equilibrium. In particular, the solvent and temperature-dependent intensities of the mCxO band proÐle strongly suggests the presence of a dimerization equilibrium with a value of ca. 7.6 kJ mol-1. Such dimerization can arise from DH dim CÈHAEAEAEO interations, as supported by ab initio SCF-MO calculations at the 6-31G* level.

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