Ab initio studies of solvent effect on conformational equilibria and vibrational spectra of dipropionamide

Nandini, G and Sathyanarayana, DN (2002) Ab initio studies of solvent effect on conformational equilibria and vibrational spectra of dipropionamide. In: Journal of Molecular Structure (Theochem), 589 . pp. 171-181.

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Abstract

Systematic ab initio molecular orbital studies of the conformational equilibria and vibrational spectra of dipropionamide using the basis sets 6-31g(d) and 6-31++G(d,p) have been carried out. The vibrational spectra of dipropionamide have been satisfactorily interpreted taking into account the agreement between the calculated frequencies, infrared and Raman band intensities and the shifts in the spectra of deuterated molecules with those observed. The previous assignments of most of the vibrational bands are well confirmed, a few bands need reassignment, however. The solvent effects were investigated by self-consistent reaction field theory using dipole and self-consistent isodensity polarized continuum model methods. The introduction of a dielectric medium has only a marginal effect on the conformational equilibria and vibrational spectra. However, the calculated changes in geometry and vibrational spectra on going from the gas phase to the solution phase are in accord with the increasing weight of the dipolar resonance structure in polar solvents. (C) 2002 Elsevier Science B.V. All rights reserved.

Item Type:	Journal Article
Publication:	Journal of Molecular Structure (Theochem)
Publisher:	Elsevier Science
Additional Information:	Copyright of this article belongs to Elsevier Science.
Keywords:	Dipropionamide;Conformation;Ab initio studies;Vibrational spectra;Solvent effec
Department/Centre:	Division of Chemical Sciences > Inorganic & Physical Chemistry
Date Deposited:	03 Aug 2011 08:28
Last Modified:	03 Aug 2011 08:28
URI:	http://eprints.iisc.ac.in/id/eprint/38925

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