Higher ionization energies were calculated with PM3, AMl, and MNDO for three series of molecules, representative small molecules, molecules containing heteroatoms, and sterically congested alkenes. Values from PM3, AM1, and MNDO were compared to experimental values. In most instances, the semiempiri
MNDO, AM1 and PM3 calculations in the study of the energy and structure of quinazolone tautomers
β Scribed by M. A. Ashirmatov; Kh. M. Shakhidoyatov
- Publisher
- Springer US
- Year
- 1993
- Tongue
- English
- Weight
- 321 KB
- Volume
- 29
- Category
- Article
- ISSN
- 0009-3122
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π SIMILAR VOLUMES
## Abstract Semiempirical HartreeβFock techniques are widely used to study properties of long ringβstructured chains, although these types of systems were not included in the original parametrization ensembles. These techniques are very useful for an ample class of studies, and their predictive pow
## Abstract Heats of formation and net atomic charges of some 120 structures involving substituted phenols, anilines, and benzoic acids and the corresponding anions were calculated by MNDO, AM1, and PM3 semiempirical methods. The gas phase acidities of substituted phenols and anilines and the net a
The self-consistent reaction field (SCRF) method proposed by Miertus, Scrocco, and Tomasi (MST) has been optimized for MNDO and PM3 semiempirical Hamiltonians. Different algorithms used to compute the molecular electrostatic potential (MEP) and different solute cavities have been investigated. The a