The TpZn-OH/CS2 reaction:: theoretical and preparative visualization of an essential bioinorganic reaction path

被引：38
|
作者：
Bräuer, M
Anders, E
Sinnecker, S
Koch, W
Rombach, M
Brombacher, H
Vahrenkamp, H
机构：
[1] Univ Jena, Inst Organ Chem & Makromol Chem, D-07743 Jena, Germany
[2] Tech Univ Berlin, Inst Organ Chem, D-10623 Berlin, Germany
[3] Univ Freiburg, Inst Anorgan & Analyt Chem, D-79104 Freiburg, Germany
来源：
CHEMICAL COMMUNICATIONS | 2000年 / 08期
关键词：
D O I：
10.1039/b001149p
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
The reaction between L3Zn-OH complexes (L = N-3 based ligand) and CS2 which is an analogue of the carbonic anhydrase functionality was computed at the B3LYP/6-311 + G* level to proceed via stable four-center intermediates [L3Zn-SC(S)OH or L3Zn-SC(O)SH] to give L3Zn-SH and COS; in agreement with these calculations, the chemical reaction of Tp(Ph,Me)Zn-OH with CS2 resulted in the quantitative formation of Tp(Ph,Me)Zn-SH and COS; in the presence of 1 equivalent of MeOH the reaction yielded Tp(Ph,Me)Zn-SC(S)OMe, thus also supporting the existence of the four-center intermediate L3Zn-SC(S)OH.
引用
收藏
页码：647 / 648
页数：2
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