ABINITIO CALCULATIONS CONCERNING THE REACTION-MECHANISM OF THE COPPER(II) CATALYZED GLYCINE CONDENSATION IN AQUEOUS SODIUM-CHLORIDE SOLUTION

被引：30

作者：

LIEDL, KR ^{[1
]}

RODE, BM ^{[1
]}

机构：

[1] UNIV INNSBRUCK,INST INORGAN & ANALYT CHEM,SUBDIV THEORET CHEM,INNRAIN 52A,A-6020 INNSBRUCK,AUSTRIA

来源：

CHEMICAL PHYSICS LETTERS | 1992年 / 197卷 / 1-2期

关键词：

D O I：

10.1016/0009-2614(92)86044-I

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：

Starting from results of detailed experimental work concerning the copper(II) catalyzed glycine condensation. quantum-mechanical studies of species which should be relevant for the reaction mechanism are presented. This reaction is of special interest because it could be important in explaining the formation of the first peptides on prebiotic earth. SCF geometry optimizations of aquo-chloro-glycinato-copper(II) complexes at Hartree-Fock level were performed especially to study the necessity of chlorine for the reaction. In that way a hypothetical reaction mechanism could be confirmed. Structural distortions as expected from the Jahn-Teller effect resulted from optimizations of copper complexes in C1 geometry.

引用

页码：181 / 186

页数：6

共 26 条

[1] A QUADRATICALLY CONVERGENT HARTREE-FOCK (QC-SCF) METHOD - APPLICATION TO CLOSED SHELL SYSTEMS [J].