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1990•Chinese Journal of ChemistryRequires access

Theoretical studies on silathione and its unimolecular reactions

Yun‐Zhu Han, Cheng‐Da Zhao

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Abstract

Abstract The unimolecular reactions of silathione: (a) dehydrogenation, (b) trans‐isomerization, (c) cis‐isomerization, are investigated by ab initio MO calculations using RHF/4‐31G basis set. The geometries and energies of the reactant, transition states and products have been determined on the singlet potential energy surface of the ground state. The reaction ergodography along the intrinsic reaction coordinate (IRC) for the three reactions has also been performed.

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What this paper is about

Abstract The unimolecular reactions of silathione: (a) dehydrogenation, (b) trans‐isomerization, (c) cis‐isomerization, are investigated by ab initio MO calculations using RHF/4‐31G basis set. The geometries and energies of the reactant, transition states and products have been determined on the singlet potential energy surface of the ground state. The reaction ergodography along the intrinsic reaction coordinate (IRC) for the three reactions has also been performed.

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Available abstract

Abstract The unimolecular reactions of silathione: (a) dehydrogenation, (b) trans‐isomerization, (c) cis‐isomerization, are investigated by ab initio MO calculations using RHF/4‐31G basis set. The geometries and energies of the reactant, transition states and products have been determined on the singlet potential energy surface of the ground state. The reaction ergodography along the intrinsic reaction coordinate (IRC) for the three reactions has also been performed.

Key concepts: Chemistry, Isomerization, Singlet state, Dehydrogenation, Transition state, Potential energy surface, Ab initio, Computational chemistry

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