ORGANOMETALLIC PHOTOCHEMISTRY - ABINITIO POTENTIAL-ENERGY SURFACES AS REACTION MAPS OF THE PRIMARY PHOTOPROCESS

被引:18
作者
DANIEL, C
机构
[1] ER 139 du CNRS, Laboratoire de Chimie Quantique, 67000 Strasbourg, 4, rue Blaise Pascal
关键词
D O I
10.1016/0010-8545(90)80085-8
中图分类号
O61 [无机化学];
学科分类号
070301 ; 081704 ;
摘要
The mechanism of the primary photoprocess for several photochemical reactions of organomettalic molecules will be discussed on the basis of ab initio potential energy curves obtained from Contracted Configuration Interaction calculations based on Complete Active Space SCF wavefunctions. The photoactive excited states responsible for the photoelimination of molecular hydrogen in H2Fe(CO)4, the loss of a carbonyl ligand and the homolysis of the metal-hydrogen bond in HMn(CO)5 will be specified as well as the corresponding reaction paths. The mechanism of the double photochemistry of HMn(CO)5 will be compared to the photoreactivity of HCo(CO)4. © 1990.
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页码:141 / 154
页数:14
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