ABINITO THEORETICAL-STUDIES OF DIHYDROGEN COORDINATION VS OXIDATIVE ADDITION OF H-2 TO 5-COORDINATE TUNGSTEN COMPLEXES
ABINITO THEORETICAL-STUDIES OF DIHYDROGEN COORDINATION VS OXIDATIVE ADDITION OF H-2 TO 5-COORDINATE TUNGSTEN COMPLEXES
复制标题
DOI：
10.1021/ja00237a011
复制
发表时间：
1987-02-04
影响因子：
15
通讯作者：
HAY, PJ
中科院分区：
文献类型：
--
作者：
HAY, PJ
利用从头算电子波函数和相对论有效核势研究了H2与d 6金属配合物的各种成键模式。新的1 - 2形式的W（CO）3（PR 3）2（H2）配合物，其中HH键保持完整，对比与七配位二氢化物WL 5 H2配合物，其中氧化除了金属中心发生。本文还讨论了配体的电子性质对这些形式的相对稳定性的影响。
Various modes of H2 bonding to d6 metal complexes are investigated using ab initio electronic wave functions and relativistic effective core potentials. The novel 1 2 form in W (CO) 3 (PR3) 2 (H2) complexes, in which the HH bond remains intact, is contrasted with seven-coordinate dihydride WL5H2 complexes, in which oxidative addition to the metal center has occurred. The influenceof the electronic properties of the ligands in the relativestability of these forms is also discussed.