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CNDO/2 molecular orbital calculations of dewar structures of pyridine

✍ Scribed by Zdzislaw Latajka; Henryk Ratajczak; W.J. Orville-Thomas; Emil Ratajczak


Publisher
Elsevier Science
Year
1974
Tongue
English
Weight
249 KB
Volume
21
Category
Article
ISSN
0022-2860

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πŸ“œ SIMILAR VOLUMES


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✍ 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.

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The electronic structure of the sydnone ring has been calculated from an w-HMO technique. Several new parameters for the calculation have been derived, in conjunction with previously used parameters. Charge densities derived have yielded accurate calculations of dipole moments. Energy levels have yi