Normal Vibrations of Trinitro Toluene: Need for a Fresh Study

N. Wadhwani; S.G. Wadhwani; V.D. Gupta

doi:10.14429/dsj.44.4152

N. Wadhwani Physics Department, Lucknow University, Lucknow.
S.G. Wadhwani Physics Department, Lucknow University, Lucknow.
V.D. Gupta Physics Department, Lucknow University, Lucknow.

DOI: https://doi.org/10.14429/dsj.44.4152

Keywords: Urey Bradley force, Infrared absorption spectra, Ring Frequencies

Abstract

In view of certain infirmities in the available data on the normal coordinate analysis of TNT, a fresh study from the both theoretical and experimental viewpoints has been necessitated. Wilson's GF matrix method with Urey-Bradley force field has been used to calculate normal frequencies. Valence charge distribution using INDO/MO calculations lend support to the force field used. The experimental data have been obtained from the Fourier transform infrared absorption spectra. This spectrum is a superposition of the two types of molecular structures present in TNT. The changed valence charge distribution in trinitrobenzene on the introduction of the methyl group is indicated as a possible reason for the explosive nature of TNT.

Author Biographies

N. Wadhwani, Physics Department, Lucknow University, Lucknow.

Physics Department, Lucknow University, Lucknow.

S.G. Wadhwani, Physics Department, Lucknow University, Lucknow.

Physics Department, Lucknow University, Lucknow.

V.D. Gupta, Physics Department, Lucknow University, Lucknow.

Physics Department, Lucknow University, Lucknow.