Determination of force fields for two conformers of nitromethane bycndo/Force method |
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Authors: | R Brakaspathy A Jothi Surjit Singh |
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Institution: | (1) Department of Chemistry, Indian Institute of Technology, 600036 Madras, India;(2) Department of Crystallography and Biophysics, University of Madras, Guindy Campus, 600025 Madras, India |
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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, CH3
15NO2 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. |
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Keywords: | Force field normal coordinate analysis nitromethane two conformers cndo/Force method" target="_blank">cndo/Force method |
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