AB-INITIO STUDY OF THE ENERGY HYPERSURFACE OF UNEVEN SULFURANES - DISSOCIATION OF HCL FROM CL-SH(OH)-CL

被引：0
|
作者：
CSONKA, GI
LOOS, M
KUCSMAN, A
CSIZMADIA, IG
机构：
[1] UNIV NANCY 1, CHIM THEOR LAB, CNRS, UA 510, F-54506 VANDOEUVRE LES NANCY, FRANCE
[2] EOTVOS LORAND UNIV, DEPT ORGAN CHEM, H-1117 BUDAPEST, HUNGARY
[3] UNIV TORONTO, DEPT CHEM, TORONTO M5S 1A1, ON, CANADA
来源：
CHEMICAL PHYSICS LETTERS | 1994年 / 230卷 / 1-2期
基金：
匈牙利科学研究基金会;
关键词：
D O I：
10.1016/0009-2614(94)01155-9
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
The MP2/6-311G(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 HCl and Cl-S(H)O. The dissociation energy is calculated at the G2(MP2) and CCSD(T)/6-311G(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.
引用
收藏
页码：203 / 208
页数：6
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