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Complete optimization of geometry of molecules of nitro compounds as the CNDO/2 approximation

✍ Scribed by A. V. Belik; V. A. Shlyapochnikov

Book ID
112438861
Publisher
Springer
Year
1977
Tongue
English
Weight
252 KB
Volume
26
Category
Article
ISSN
1573-9171

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Optimization of molecular geometries in
Optimization of molecular geometries in the PCILO and CNDO/2 formalism. The barrier to internal rotation in thioacetaldehyde
✍ Th. Weller; D. KlΓΆpper; H.-J. KΓΆhler πŸ“‚ Article πŸ“… 1975 πŸ› Elsevier Science 🌐 English βš– 197 KB

The barrier to internnl rotatiorl in thioacetaldehyde was investigated within the PCILO and CNDO/Z framework using standard and optimized geometries. The optimized geometries give for the barrier of PCILO a value close1 to the experimenta: one (1.06 kcal mol-') whereas the CNDO/3 results yield a qua