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MINDO/3 and MNDO Calculations for Nitro Compounds.

R. Martin Guidry, Larry P. Davis

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Abstract

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)

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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)

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Available abstract

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)

Key concepts: MINDO, MNDO, Ionization energy, Computational chemistry, Chemistry, Standard enthalpy of formation, Molecular orbital, Nitro

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