Accession Number : ADA183414

Title :   An AB Initio Study of Dimethyl Nitramine.

Descriptive Note : Master's thesis,

Corporate Author : TEXAS UNIV AT AUSTIN

Personal Author(s) : Cordell, Floyd R

PDF Url : ADA183414

Report Date : Aug 1987

Pagination or Media Count : 112

Abstract : The most stable configuration of Dimethyl Nitramine is non-planar in agreement with the low temperature x-ray diffraction structure, but in disagreement with the electron diffraction structure. One dimensional potential surfaces are calculated for the Nitrous Oxide inversion, Nitrogen Nitrogen torsion and methyl inversion internal coordinates. Methyl group inversion is a very low energy motion. Changing the coordinate from the planar position to 40 degrees out-of-plane requires only 400 cal/mole. The methyl group inversion ground vibrational state is below the inversion barrier, while all of the excited states are above the barrier.

Descriptors :   *METHYL RADICALS, *NITRAMINES, MOLECULAR STRUCTURE, COMPUTER AIDED DIAGNOSIS, MOLECULAR STATES, MOLECULAR STATES, MOLECULAR VIBRATION, MACROMOLECULES, WAVE EQUATIONS, MOLECULAR ROTATION, EXCITATION, FORMAMIDES, BARRIERS, COORDINATES, ELECTRON DIFFRACTION, INTERNAL, INVERSION, LOW ENERGY, MOTION, NITROGEN, NITROUS OXIDE, ONE DIMENSIONAL, STABILITY, SURFACES, TORSION

Subject Categories : Organic Chemistry
      Atomic and Molecular Physics and Spectroscopy

Distribution Statement : APPROVED FOR PUBLIC RELEASE