Ab initio Study of the Reaction of Pyrrole Anions with Carbon Disulfide
β Scribed by V. B. Kobychev; N. M. Vitkovskaya; I. L. Zaitseva; E. Yu. Larionova; B. A. Trofimov
- Book ID
- 110319733
- Publisher
- SP MAIK Nauka/Interperiodica
- Year
- 2001
- Tongue
- English
- Weight
- 494 KB
- Volume
- 42
- Category
- Article
- ISSN
- 0022-4766
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## Abstract The waterβcatalyzed hydrolysis reaction of carbon disulfide (CS~2~) has been investigated at the levels of HF and MP2 with the basis set of 6β311++G(d,p) using the combined supramolecular/continuum models, in which up to six water molecules are involved in the hydrolysis and the effect
The energetics of the Xyx3X; portion of the disulfide bridge have been obtained from an ab initio study of diethyl disulfide. Calculations at the 3-21G\* level were done on relaxed structures at every -30" in X: and X;, and the additional energies for small AX3 were obtained. Complete E ( x : , Xi)