STRUCTURE OF MAGNESIUM CLUSTER GRIGNARD-REAGENTS

被引：40

作者：

NEMUKHIN, AV

TOPOL, IA

WEINHOLD, F

机构：

[1] NCI, FREDERICK CANC RES & DEV CTR,PRI DYNCORP, FREDERICK BIOMED SUPERCOMP CTR,STRUCT BIOCHEM PRO, FREDERICK, MD 21702 USA

[2] UNIV WISCONSIN, DEPT CHEM, MADISON, WI 53706 USA

[3] MOSCOW MV LOMONOSOV STATE UNIV, DEPT CHEM, MOSCOW 119899, RUSSIA

来源：

INORGANIC CHEMISTRY | 1995年 / 34卷 / 11期

关键词：

D O I：

10.1021/ic00115a027

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

Structures of the magnesium Grignard complexes CH3MgF, CH3MgMgF, CH3MgF(Mg), and CH3MgF(Mg-2) have been studied by ab initio methods of quantum chemistry, including self-consistent-field, many-body perturbation theory, and density functional theory techniques, Electronic distributions have been analyzed by means of natural bond orbital analysis. It has been found that magnesium atoms can be attached to the Grignard reagent CH3MgF, leading to a dimagnesium complex CH3MgF(Mg) and the trimagnesium species CH3MgF(Mg-2). The energy of the CH3MgF(Mg) complex is found to be lower than that of the previously known CH3MgMgF compound.

引用

页码：2980 / 2983

页数：4

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