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Simulation of the infrared spectra of N-methylformamide and N-methylacetamide by the extended molecular mechanics method

Sathyanarayana, DN and Gameshsrinivas, E (2003) Simulation of the infrared spectra of N-methylformamide and N-methylacetamide by the extended molecular mechanics method. In: Indian Journal of Chemistry - Section A: Inorganic, Physical, Theoretical and Analytical Chemistry, 42 (7). pp. 1564-1574.

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Abstract

The infrared spectra of the matrix isolated species of N-methylformamide (NMF) and N-methylacetamide (NMA) and their N-deuterated molecules have been simulated by the extended molecular mechanics method using an empirical force field which includes charges and charge fluxes as coulombic potential parameters. The structural parameters and dipole. moments of NMF and NMA have. also been computed in satisfactory agreement with the experiment. Good agreement between experimental and calculated vibrational frequencies and infrared absorption band intensities for NMF and NMA and their deuterated molecules has been obtained. The vibrational assignments of NMF and NMA are-discussed taking also into account the infrared absorption intensities.

Item Type: Journal Article
Additional Information: Copyright of this article belongs to National Institute of Science Communication and Information Resources.
Department/Centre: Division of Chemical Sciences > Inorganic & Physical Chemistry
Date Deposited: 25 Aug 2011 05:54
Last Modified: 25 Aug 2011 05:54
URI: http://eprints.iisc.ernet.in/id/eprint/40194

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