Detection of relative dimer and rotamer concentrations of diacetamide in different solvents by FT-IR spectroscopy and DFT calculations

Karabulut, Sedat, Namli, Hilmi and Mella, Massimo 2011. Detection of relative dimer and rotamer concentrations of diacetamide in different solvents by FT-IR spectroscopy and DFT calculations. Vibrational Spectroscopy 57 (2) , pp. 294-299. 10.1016/j.vibspec.2011.08.008

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Abstract

The relative rotamer, dimer and tautomer concentrations of diacetamide have been studied by means of infrared spectroscopy, with the recorded spectra being analyzed employing results from density functional theory calculations. It is observed that the cis–trans monomeric form of diacetamide (1) is found to be the most stable isomer in all studied solvents, with trans–trans diacetamide (2) being found to be 20% of total diacetamide in methanol. While the dimer form of diacetamide (3) is present only in carbontetrachloride (about 34% of the total), its tautomeric forms (4, 5) are not favorable in any of the studied solvents.

Item Type:	Article
Date Type:	Publication
Status:	Published
Schools:	Chemistry
Subjects:	Q Science > QD Chemistry
Uncontrolled Keywords:	Diacetamide; Dimerization; Rotamerization; FT-IR; DFT; Relative equilibrium concentrations
Publisher:	Elsevier
ISSN:	0924-2031
Last Modified:	19 Mar 2016 22:28
URI:	https://orca.cardiff.ac.uk/id/eprint/17273

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