Determination of force fields for formaldehyde, acetaldehyde and acetone by the CNDO/force method

Annamalai, A. ; Singh, Surjit (1962) Determination of force fields for formaldehyde, acetaldehyde and acetone by the CNDO/force method Journal of Molecular Structure: Theochem, 87 (2). pp. 169-180. ISSN 0166-1280

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Official URL: http://linkinghub.elsevier.com/retrieve/pii/016612...

Related URL: http://dx.doi.org/10.1016/0166-1280(82)80051-1

Abstract

CNDO/Force calculations have been done for formaldehyde, acetaldehyde and acetone, and the theoretical force fields evaluated. Experimental force fields are obtained from vibrational frequencies using the least-squares refinement method. The initial force fields considered are based on the bending and interaction force constants obtained from the CNDO/Force calculations and the stretching force constants transferred from chemically related molecules. Vibrational frequencies of H2CO, D2CO, HDCO, H213CO and D213CO for formaldehyde, CH3CHO, CH3CDO, CD3CHO, CD3CDO and CH2DCHO for acetaldehyde, and CH3COCH3 CD3COCH3 and CD3COCD3for acetone are employed in the force field refinements. The final force fields obtained are found to be reasonable with respect to the diagonal and interaction force constants.

Item Type:Article
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ID Code:39171
Deposited On:09 May 2011 10:04
Last Modified:09 May 2011 10:04

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