Conformational analysis of 1,3,2-dioxathiane and its oxides

被引：0
作者：
Kuznetsov, V. V. [1 ]
机构：
[1] Russian Acad Sci, Ufa Sci Ctr, Inst Mol & Crystal Phys, Ufa 450075, Russia
来源：
RUSSIAN JOURNAL OF GENERAL CHEMISTRY | 2010年 / 80卷 / 12期
关键词：
AROMATIC RING COMPOUNDS; CYCLIC SULFITES; SUBSTITUTED 2-OXO-1,3,2-DIOXATHIANES; TRIMETHYLENE SULFITE; STEREOCHEMISTRY; DERIVATIVES; EQUILIBRIA;
D O I：
10.1134/S1070363210120157
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
Computer simulation of the routes of conformational isomerization of 1,3,2-dioxathiane and its Soxides by nonempirical quantum-chemical method RHF/6-31G(d) revealed the main and local minima and transition states of this process. It was shown that the barrier of ring inversion is reduced in going from 1,3,2-dioxathiane to its oxides. The established Delta G (0) (300 K) value of S=O group in cyclic sulfite (-15.0 kJ mol(-1)) is in good agreement with the experimental data.
引用
收藏
页码：2491 / 2494
页数：4
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