# 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.

 PDF Theoretical_studies_of_structure.pdf Restricted to Registered users only Download (754Kb) | Request a copy

## Abstract

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 Copyright of this article belongs to Elsevier. Ab initio calculation;Force field;Methyldiborane Division of Chemical Sciences > Inorganic & Physical Chemistry 11 Jan 2007 19 Sep 2010 04:33 http://eprints.iisc.ernet.in/id/eprint/9280