Geometry and barriers to internal rotation in Hartree-Fock theory
โ Scribed by K.F. Freed
- Publisher
- Elsevier Science
- Year
- 1968
- Tongue
- English
- Weight
- 155 KB
- Volume
- 2
- Category
- Article
- ISSN
- 0009-2614
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๐ SIMILAR VOLUMES
## Abstract The electronic states and barriers to internal rotation in allene (**1a**), 1โsilaallene (**2a**), and 2โsilaallene (**3a**) are investigated computationally using __ab__โ__initio__ molecular orbital methods. Planar geometries with twoโ, threeโ, and fourโฯโelectron configurations have b
## Abstract Activation parameters for the hindered rotation in some dimethylamino substituted azoles are reported and the effects of various ring systems and substituents on the barrier are discussed. Possible errors in ฮ__H__โ and ฮ__S__โ are investigated.
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