MINDO/3 and MNDO Calculations for Nitro Compounds.
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)
Document Details
- Document Type
- Technical Report
- Publication Date
- Jan 13, 1984
- Accession Number
- ADA141727
Entities
People
- L. P. Davis
- R. M. Guidry
Organizations
- Air Force Research Laboratory