Determination of force fields for two conformers of nitromethane by CNDO/force method

Brakaspathy, R. ; Jothi, A. ; Singh, Surjit (1985) Determination of force fields for two conformers of nitromethane by CNDO/force method Pramana - Journal of Physics, 25 (2). pp. 201-209. ISSN 0304-4289

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Official URL: http://www.ias.ac.in/j_archive/pramana/25/2/201-20...

Related URL: http://dx.doi.org/10.1007/BF02847660

Abstract

CNDO/Force method is used to evaluate the redundancy free internal valence force fields for two conformers of nitromethane. The initial force field is set up by taking the interaction and bending force constants from this method and transferring the stretching force constants from the force fields of chemically related molecules. The final force field is obtained by refining the initial force field using vibrational frequencies of isotopic speciesviz CH3NO2, CD3NO2, CH315NO2 and CH3N18O2. The final force field thus obtained is reasonable on the basis of frequency fit and potential energy distribution. The barrier to internal rotation is found to be 0.048 kcal mol-1.

Item Type:Article
Source:Copyright of this article belongs to Indian Academy of Sciences.
Keywords:Force Field; Normal Coordinate Analysis; Nitromethane; Two Conformers; CNDO; Force Method
ID Code:39145
Deposited On:09 May 2011 07:55
Last Modified:17 May 2016 21:42

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