ICCSA 2004: Computational Science and Its Applications – ICCSA 2004 pp 432-436 | Cite as
Conformations of 1,2,4,6-Tetrathiepane
Conference paper
Abstract
Ab initio calculations at HF/6-31+G*//HF/6-31+G* and B3LYP/6-31+G*//HF/6-31+G* level of theory for geometry optimization and MP2/6-31+G*//HF/6-31+G* level for a single point total energy calculation are reported for 1,2,4,6-tetrathiepane. This cyclic polysulfide is predicted to exist as a mixture of two unsymmetrical conformations, which interconvert via a low energy barrier of 11.1 kJ mol− 1. Conformational racemization of these forms can take place via the plane symmetrical boat geometry as a transition state and requires 48.4 kJ mol− 1; the Cs symmetric chair transition state is calculated to be slightly higher (51.1 kJ mol− 1).
Keywords
Cyclic polysulfide Stereochemistry Conformational analysis Ab initio calculationsPreview
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