Ab initio studies of solvent effect on molecular conformation and vibrational spectra of diacetamide

Nandini, G and Sathyanarayana, DN (2004) Ab initio studies of solvent effect on molecular conformation and vibrational spectra of diacetamide. In: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 60 (5). pp. 1115-1126.

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Abstract

The conformational equilibria and vibrational spectra of diacetamide have been investigated by ab initio molecular orbital studies using the basis sets 6-31g(d,p) and 6-31++g(d,p) at Hartree–Fock and MP2 levels. The vibrational spectra of diacetamide have been satisfactorily interpreted taking into consideration the agreement between the calculated harmonic vibrational frequencies, infrared and Raman band intensities and shifts in deuterated molecules with those observed. The solvent effects were investigated by the self-consistent reaction field (SCRF) theory. The effect of solvent on the conformational equilibria and vibrational spectra is discussed. The calculated changes in the geometry and vibrational spectra on going from the gas phase to the solvent medium are in accord with the increasing weight of the dipolar resonance structure of the amide group in more polar solvents.

Item Type:	Journal Article
Publication:	Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
Publisher:	Elsevier
Additional Information:	The copyright of this article belongs to Elsevier.
Keywords:	Diacetamide;Ab initio calculations;Solvent effect;Molecular geometry;Vibrational spectra
Department/Centre:	Division of Chemical Sciences > Inorganic & Physical Chemistry
Date Deposited:	20 Jun 2006
Last Modified:	19 Sep 2010 04:29
URI:	http://eprints.iisc.ac.in/id/eprint/7676

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