MECHANISM OF THE FE+ MEDIATED C-C AND C-H BOND ACTIVATIONS IN ETHANE FROM A THEORETICAL VIEWPOINT

被引：46

作者：

HOLTHAUSEN, MC ^{[1
]}

FIEDLER, A ^{[1
]}

SCHWARZ, H ^{[1
]}

KOCH, W ^{[1
]}

机构：

[1] INST ORGAN CHEM,D-10623 BERLIN,GERMANY

来源：

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION IN ENGLISH | 1995年 / 34卷 / 20期

关键词：

AB INITIO CALCULATIONS; BOND ACTIVATION; DENSITY FUNCTIONAL THEORY;

D O I：

10.1002/anie.199522821

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

An explanation for the absence of H2 and CH4 elimination in the gas phase reaction of Fe+ with ethane is provided by the in‐depth analysis of computed stationary points in the system [Fe, C2, H6]+ presented herein. The results of the calculations verify the experimentally observed direct fragmentation processes. (Formula Presented.) Copyright © 1995 by VCH Verlagsgesellschaft mbH, Germany

引用

页码：2282 / 2285

页数：4

共 29 条

[11] THE PERFORMANCE OF DENSITY-FUNCTIONAL HARTREE-FOCK HYBRID METHODS - THE BONDING IN CATIONIC FIRST-ROW TRANSITION-METAL METHYLENE COMPLEXES [J].