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Ab initio study of the energy hypersurface of uneven sulfuranes: Dissociation of HCl from Cl-SH (OH)-Cl

✍ Scribed by Gábor I. Csonka; Michel Loos; Árpád Kucsman; Imre G. Csizmadia

Publisher
Elsevier Science
Year
1994
Tongue
English
Weight
461 KB
Volume
230
Category
Article
ISSN
0009-2614

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✦ Synopsis

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 energy is calculated at the G2 (MP2) and CCSD (T) /6-3 11 G(d) levels of theory with zero-point and basis set corrections. Our finding that the sulfurane structure is trapped at a high energy minimum relative to the HCl and SH(O)Cl component molecules implies that sulfurane synthesis from those components is energetically an uphill process.

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