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Simulation of the infrared spectra of acetamide by an extended molecular mechanics method

Ganeshsrinivas, E and Sathyanarayana, DN and Machida, K and Miwa, Y (1996) Simulation of the infrared spectra of acetamide by an extended molecular mechanics method. In: Journal of Molecular Structure: THEOCHEM, 361 (1-3). 217- 227.

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Abstract

A study of the infrared absorption spectrum of acetamide by an extended molecular mechanics method has been carried out using an empirical force field, which includes the equilibrium charges and charge fluxes as coulomb potential parameters. The spectrum of matrix-isolated acetamide is simulated. The structural parameters and heat of formation of acetamide have been computed. The matrix-isolated spectra of $CH_3COND_2$ and $CD_3CONH_2$ have also been simulated. The vibrational frequencies of several deuterium-labelled acetamides have been calculated. The overall agreement between the predicted and experimental vibrational frequencies is good.

Item Type: Journal Article
Additional Information: Copyright of this article belongs to Elsevier.
Department/Centre: Division of Chemical Sciences > Inorganic & Physical Chemistry
Date Deposited: 30 Jun 2008
Last Modified: 19 Sep 2010 04:37
URI: http://eprints.iisc.ernet.in/id/eprint/10736

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