Accession Number:

ADA210062

Title:

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

Descriptive Note:

Journal article

Corporate Author:

FRANK J SEILER RESEARCH LAB UNITED STATES AIR FORCE ACADEMY CO

Personal Author(s):

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

Report Date:

1989-01-01

Pagination or Media Count:

5.0

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.

Descriptors:

• *MOLECULAR STRUCTURE
• *TNT
• *VIBRATIONAL SPECTRA
• THERMAL DEGRADATION
• IONIZATION
• HYDROGEN BONDS
• REPRINTS

Subject Categories:

• Organic Chemistry
• Physical Chemistry
• Ammunition and Explosives

Distribution Statement:

APPROVED FOR PUBLIC RELEASE