MINDO/3, MNDO and AM1 calculations for nitro compounds
- 1 June 1987
- journal article
- research article
- Published by Taylor & Francis in Journal of Energetic Materials
- Vol. 5 (2) , 89-142
- https://doi.org/10.1080/07370658708218544
Abstract
Although the MINDO/3, MNDO and AM1 molecular orbital programs accurately predict physical properties for a wide variety of classes of chemical compounds, their ability to estimate the physcial properties of nitro-compounds has not been rigorously tested. This paper compares MINDO/3, MNDO and AM1 calculations to each other and to available experimental data for 105 nitro-compounds – both aliphatic and aromatic. Properties evaluated include heats of formation, dipole moments, ionization potentials and molecular geometries. In general MINDO/3 predicts heats of formation, dipole moments and ionization potentials more accurately than MNDO and AM1. All three semi-empirical methods accurately predict molecular geometries.Keywords
This publication has 10 references indexed in Scilit:
- Ground states of molecules. XXV. MINDO/3. Improved version of the MINDO semiempirical SCF-MO methodJournal of the American Chemical Society, 1975
- Theoretical interpretation of the electronic spectra of nitrobenzene and benzoic acidChemical Physics Letters, 1973
- Molecular orbital theory of the electronic structure of organic compounds. XII. Conformations, stabilities, and charge distributions in monosubstituted benzenesJournal of the American Chemical Society, 1972
- Molecular orbital calculations of aromatic reactivity. Part I. π-Electron calculations for monosubstituted benzenesJournal of the Chemical Society B: Physical Organic, 1971
- Infrared intensities as a quantitative measure of intramolecular interactions. XIII. Molecular orbital calculations of the intensities of ring-stretching bands of substituted benzenesJournal of the American Chemical Society, 1970
- Calculated and observed ionization potentials of nitroalkanes and of nitrous and nitric acids and esters. Extension of the MINDO [modified intermediate neglect of differential overlap] method to nitrogen-oxygen compoundsJournal of the American Chemical Society, 1969
- Photoelectron Spectra of Molecules. I. Ionization Potentials of Some Organic Molecules and Their InterpretationThe Journal of Chemical Physics, 1969
- A CNDO CI study of the electronic structure and spectrum of nitrobenzeneTheoretical Chemistry Accounts, 1969
- Semi-empirical Parameters in pi-Electron Systems. VII. The Nitro- and Nitroso Groups.Acta Chemica Scandinavica, 1969
- Valence shell calculations on polyatomic molecules. II. Complete neglect of differential overlap-self-consistent field calculations on monosubstituted benzenesThe Journal of Physical Chemistry, 1968