Accession Number : ADA141727

Title :   MINDO/3 and MNDO Calculations for Nitro Compounds.

Descriptive Note : Progress rept. 1 Jan 82-31 Oct 83,

Corporate Author : FRANK J SEILER RESEARCH LAB UNITED STATES AIR FORCE ACADEMY CO

Personal Author(s) : Guidry,R M ; Davis,L P

PDF Url : ADA141727

Report Date : 13 Jan 1984

Pagination or Media Count : 49

Abstract : The semiempirical molecular orbital calculational methods MINDO/3 and MNDO were compared to each other and to available experimental data for a number of nitroaliphatic and nitroaromatic compounds. In general, MINDO/3 predicted heats of formation, dipole moments ionization potentials better than MNDO. MNDO, however, predicted molecular geometries slightly better than MINDO/3 although both methods gave good estimates of the structural parameters. (Author)

Descriptors :   *Molecular orbitals, *Computations, *Computer programs, *Nitrogen compounds, *Chemical compounds, Heat of formation, Dipole moments, Ionization potentials, Molecular structure, Comparison, Nitro radicals

Subject Categories : Atomic and Molecular Physics and Spectroscopy

Distribution Statement : APPROVED FOR PUBLIC RELEASE