The MP2/6-3 11 G(d) level of theory has been applied to answer the question of how the geometry and total energy changes with respect to lengthening of the S-Cl bond in Cl-SH(OH)-Cl. The results predict that the title compound would readily dissociate forming HC1 and Cl-S (H)O. The dissociation ene
β¦ LIBER β¦
Ab initio study of sulfuranes
β Scribed by M.D. Eggers; P.D. Livant; M.L. McKee
- Book ID
- 113256890
- Publisher
- Elsevier Science
- Year
- 1989
- Tongue
- English
- Weight
- 961 KB
- Volume
- 186
- Category
- Article
- ISSN
- 0166-1280
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## Abstract At the G3(MP2) level of theory the __trans__ isomer 1a of the hypothetical molecule SF~4~(CN)~2~ is more stable than the __cis__ isomer 1b by 8 kJΒ·mol^β1^. The isomerization of 1a to 1b requires an activation enthalpy of 319Β kJΒ·mol^β1^ at 298Β K. The decomposition of __trans__βSF~4~(CN)~
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