Structure and transformations of the homoadamantane radical-cation

被引：4
|
作者：
Gunchenko, P. A. [1 ]
Makukhina, A. M. [1 ]
Novikovskii, A. A. [1 ]
Yurchenko, A. G. [1 ]
Serafin, M. [2 ]
Schreiner, P. R. [2 ]
Fokin, A. A. [1 ]
机构：
[1] Natl Tech Univ Ukraine, Kyiv Polytech Inst, UA-03056 Kiev, Ukraine
[2] Univ Giessen, D-35392 Giessen, Germany
来源：
THEORETICAL AND EXPERIMENTAL CHEMISTRY | 2009年 / 45卷 / 04期
关键词：
homoadamantane; radical-cation; quantum-chemical calculations; one-electron oxidation; ACTIVATION;
D O I：
10.1007/s11237-009-9089-2
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
The competition between positions C-1 and C-3 in homoadamantane upon oxidation was studied both theoretically and experimentally. B3PW91 and MP2 calculations in the 6-31+G* basis were used to study the structure of the homoadamantane radical-cation and its complexes with acetonitrile. The reaction was found to proceed predominantly at the homoadamantane C-1 position in the reaction with photoexcited 1,2,4,5-tetracyanobenzene.
引用
收藏
页码：246 / 251
页数：6
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