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Second-row molecular orbital calculations: II. Semi-empirical calculations of dipole moments

✍ Scribed by Mark S. Gordon; Brad Richards; Michael Korth

Publisher
Elsevier Science
Year
1975
Tongue
English
Weight
979 KB
Volume
28
Category
Article
ISSN
0022-2860

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πŸ“œ SIMILAR VOLUMES

Representations of atomic virtual orbita
Representations of atomic virtual orbitals for use in semi-empirical molecular orbital calculations
✍ Joyce H. Corrington πŸ“‚ Article πŸ“… 1970 πŸ› Elsevier Science 🌐 English βš– 537 KB

In semi-cmpiricnl molcculnr orbital cnlculntions it is frcqucntly desirable to include in the basis set of atomic orbitals low energy virtual atomic orbitnls. Criteria for representing the spectroscopically obscrvcd virtual orbitxls by single Slnter-type orbitnls @TO) are discussed. Representations

Calculation of dipole moments of some he
Calculation of dipole moments of some heterocyclic molecules by the CNDO molecular orbital method
✍ N.S. Hush; J.R. Yandle πŸ“‚ Article πŸ“… 1967 πŸ› Elsevier Science 🌐 English βš– 189 KB

Dipole moments of furan, pyrrole, pyridine, pyrimidind and pyridazine have been calculated by the CNDO/II approximate SCF molecular orbital method, with experimental or assumed molecular geometry. The absolute vsiues are in good agreement with experimental data.

Effect of substituents on the formation
Effect of substituents on the formation of isomeric isoxazolo heterocycles: rationalization by semi-empirical PM3 molecular orbital calculations
✍ Walter M. F. Fabian; Klaus Schweiger; Robert Weis πŸ“‚ Article πŸ“… 1999 πŸ› John Wiley and Sons 🌐 English βš– 150 KB

The different behavior of 4-amino-vs 4-hydroxypyridinones 7 and 8, respectively, towards hydroxylamine is rationalized with the aid of semi-empirical PM3 molecular orbital calculations including solvent effects. Four different mechanisms leading to either isoxazolo[4,3-c]pyridinones 9 or isoxazolo [

Conformational behavior on 2,2,3-trisubs
Conformational behavior on 2,2,3-trisubstituted 1,2,3,4-tetrahydroquinoline alkaloids, virantmycin, benzastatins, and their congeners, evaluated by semi-empirical molecular orbital calculations
✍ Yoshiki Morimoto πŸ“‚ Article πŸ“… 1998 πŸ› Journal of Heterocyclic Chemistry 🌐 English βš– 412 KB

## Abstract The conformational behaviors on ring inversion between two half‐chair conformers a and b in physiologically active 2,2,3‐trisubstituted 1,2,3,4‐tetrahydroquinoline alkaloids, virantmycin (1), benzastatin C (6), benzastatin D (7), and their congeners 2–5, which were revealed by their nmr