REACTION OF THE COPPER DIMER WITH ETHYLENE - A THEORETICAL-STUDY

被引：7
作者：
ROSZAK, S [1 ]
BALASUBRAMANIAN, K [1 ]
机构：
[1] ARIZONA STATE UNIV,DEPT CHEM & BIOCHEM,TEMPE,AZ 85287
来源：
CHEMICAL PHYSICS LETTERS | 1994年 / 231卷 / 01期
关键词：
D O I：
10.1016/0009-2614(94)01226-1
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
A theoretical study of interaction of ethylene with Cu2 is considered using SCF/CASSCF/MP2 methods. The calculated dissociation energy is in good agreement with available experimental data. Our studies reveal that the perpendicular approach of Cu2 is more favored than the parallel approach. The strong bonding is assisted through the donation of pi-electronic density from ethylene to the 4p orbital of Cu.
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页码：18 / 24
页数：7
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