C-H center dot center dot center dot O hydrogen bonds in liquid cyclohexanone revealed by the vC=O splitting and the vC-H blue shift

abstract

The presence of C-H... O hydrogen bonds in liquid cyclohexanone is concluded from a combined theoretical and vibrational spectroscopic study. The two bands present in the nuC=O region, clearly observed in the Raman spectrum, are assigned to 'free' and 'bonded' carbonyl groups from their temperature-dependent and solvent-dependent relative intensities. In addition, a band exhibiting the same intensity dependence in the nuC-H region is tentatively assigned to the blue-shifted nuC-H... (O) mode. Copyright (C) 2003 John Wiley Sons, Ltd.

keywords

AB-INITIO CALCULATIONS; VIBRATIONAL SPECTROSCOPY; NMR; SPECTRA; FREQUENCY; COMPLEXES; IMPROPER; DIMERS; ORIGIN

subject category

Spectroscopy

authors

Vaz, PD; Ribeiro-Claro, PJA

our authors

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