COMPUTATIONAL EVIDENCE FOR THE EXISTENCE OF CU-III INTERMEDIATES IN ADDITION AND SUBSTITUTION-REACTIONS WITH DIALKYLCUPRATES

被引：59

作者：

DORIGO, AE ^{[1
]}

WANNER, J ^{[1
]}

SCHLEYER, PV ^{[1
]}

机构：

[1] UNIV ERLANGEN NURNBERG, INST ORGAN CHEM 1, CTR COMP CHEM, D-91054 ERLANGEN, GERMANY

来源：

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION IN ENGLISH | 1995年 / 34卷 / 04期

关键词：

AB INITIO CALCULATIONS; COPPER COMPOUNDS; CUPRATES;

D O I：

10.1002/anie.199504761

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

When the copper center is stabilized by donor ligands such as H2O and NH3, trialkylcopper compounds correspond to energy minima at all levels of theory used in the calculations (MP2, SCRF, BLYP). These results support proposals that such species are intermediates in cuprate addition and substitution reactions and at the same time suggest that descriptions of trialkylcopper systems as CuII rather than CuIII complexes may be more appropriate. Copyright © 1995 by VCH Verlagsgesellschaft mbH, Germany

引用

页码：476 / 478

页数：3

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