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Theoretical studies of structure, ground state vibrations and force field of methyldiborane

Vijay, Amrendra and Sathyanarayana, DN (1996) Theoretical studies of structure, ground state vibrations and force field of methyldiborane. In: Journal of Molecular Structure, 384 (2-3). pp. 203-214.

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Molecular geometry, force field and infrared absorption intensities of methyldiborane have been determined from ab initio calculations at the SCF and MP2 levels utilizing a DZP basis set. The theoretical geometry reveals slight distortion of the diborane ring, by 1°–2°, on methylation. The calculated value of the three-fold barrier for methyl torsion by both the methods is nearly $8.5\hspace{2mm}kJ\hspace{2mm}mol^{-1}$ in satisfactory agreement with the experimental value of $10.5\hspace{2mm}kJ\hspace{2mm}mol^{-1}$. The ground state effective force constants of methyldiborane have been obtained by the RECOVES procedure which we proposed recently. The RECOVES-SCF/DZP force constants of methyldiborane are very close to those of the RECOVES-MP2/DZP. Normal coordinate analyses of methyldiborane and its various $^2H$ isotopic molecules and the predicted infrared intensities have provided reliable vibrational assignment for methyldiborane. The effects of methylation on the vibrational frequencies and force constants of diborane have been discussed.

Item Type: Journal Article
Publication: Journal of Molecular Structure
Publisher: Elsevier
Additional Information: Copyright of this article belongs to Elsevier.
Keywords: Ab initio calculation;Force field;Methyldiborane
Department/Centre: Division of Chemical Sciences > Inorganic & Physical Chemistry
Date Deposited: 11 Jan 2007
Last Modified: 19 Sep 2010 04:33
URI: http://eprints.iisc.ac.in/id/eprint/9280

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