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).
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Yavari, I., Jabbari, A., Moradi, S. (2004). Conformations of 1,2,4,6-Tetrathiepane. In: Laganá, A., Gavrilova, M.L., Kumar, V., Mun, Y., Tan, C.J.K., Gervasi, O. (eds) Computational Science and Its Applications – ICCSA 2004. ICCSA 2004. Lecture Notes in Computer Science, vol 3044. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-540-24709-8_46
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DOI: https://doi.org/10.1007/978-3-540-24709-8_46
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