Molecular Structure and Vibrational Analysis of 2,4,6-Trinitrotoluene and 2,4,6-Trinitrotoluene-a-d3

Abstract

The x-ray structures of 2,4,6-trinitrotoluene and 2,4,6- trinitrotoluene- (a-d3) have been determined at 130K. The molecular structure and vibrational spectra are calculated by the MNDO-PM3 method and are in agreement with experimental results. The short intra-and intermolecular hydrogen contacts correlate with the known thermal and ionization degradation pathways of 2,4,6-trinitrotoluene. Reprints.

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Document Details

Document Type
Technical Report
Publication Date
Jan 01, 1989
Accession Number
ADA210062

Entities

People

  • C. P. Nash
  • J. J. Stewart
  • T. E. Nelson
  • W. R. Carper

Organizations

  • Air Force Research Laboratory

Tags

Communities of Interest

  • Air Platforms

DTIC Thesaurus Topics

  • Agreements
  • Air Force
  • Atoms
  • Availability
  • Chemistry
  • Classification
  • Colorado
  • Frequency
  • Low Temperature
  • Molecular Structure
  • Quantum Chemistry
  • Security
  • Spectra
  • Tnt
  • United States
  • Vibrational Spectra
  • X Rays

Fields of Study

  • Chemistry

Readers

  • Agricultural Chemistry/Soil Science
  • Molecular Photonics/Laser Physics
  • Quantum Chemistry