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

页码：246 / 251

页数：6

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