An Ab Initio MO Study of the Pseudorotation in Cyclohexasulfur, S6, and Cycloheptasulfur, S7.
نویسندگان
چکیده
منابع مشابه
An Ab Initio SCF-MO Study of Conformational Properties of Cyclodeca-1,2,3-triene
Ab initio calculation at HF/6-31G* level of theory for geometry optimization and MP2/6-31G*//HF/6-31G* for a single point total energy calculation are reported for the important energyminimumconformations and transition-state geometries of of cyclodeca-1,2,3-triene (1). The mostfavorable conformation of 1 is a unsymmetrical twist-chair (1-TC) structure. Degenerateinterconversion of 1-TC with it...
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Ab initio calculations at HF/6-31G* level of theory for geometry optimization and MP2/6-31G*//HF/6-31G*for total energy calculation are reported for Z-cyclooctene (1). The most favorable conformation of 1 is theunsymmetric boat-chair (1-BC) geometry. Potential energy profiles for two different boat-chair/boat-chairinterconversion processes were calculated. The process via a chair transition sta...
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The reactants, clusters, transition structures, and products for thevarious channels for the thermal decomposition of SiHkCl,, were optimized at the HF/6-31G(d) and MP2/6-31G(d,p) levels. The electron correlation contributions were calculated at the MP4/6-3 lG(d,p), MP4/6-31+G(Zdf,p), MP2/6-31 ++G(3df,3pd), and G-2 levels of theory. In the decomposition of SiH4, SiH2 + H2 is favored over SiH3 +...
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ژورنال
عنوان ژورنال: Acta Chemica Scandinavica
سال: 1991
ISSN: 0904-213X
DOI: 10.3891/acta.chem.scand.45-0687