THEORETICAL-STUDY OF THE BONDING OF THE 1ST-ROW TRANSITION-METAL POSITIVE-IONS TO ETHYLENE

被引:135
作者
SODUPE, M [1 ]
BAUSCHLICHER, CW [1 ]
LANGHOFF, SR [1 ]
PARTRIDGE, H [1 ]
机构
[1] NASA,AMES RES CTR,MOFFETT FIELD,CA 94035
关键词
D O I
10.1021/j100184a020
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
Ab initio calculations have been performed to study the bonding of the first-row transition-metal ions with ethylene. While Sc+ and Ti+ insert into the pi-bond of ethylene to form a three-membered ring, the ions V+ through Cu+ form an electrostatic complex with ethylene. The binding energies are compared with those from experiment and with those of comparable calculations performed previously for the metal-acetylene ion systems.
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页码:2118 / 2122
页数:5
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