Open-shell singlet character of cyclacenes and short zigzag nanotubes

被引：137

作者：

Chen, Zhongfang ^{[1
]}

Jiang, De-En ^{[2
]}

Lu, Xin ^{[3
]}

Bettinger, Holger F. ^{[4
]}

Dai, Sheng ^{[2
]}

Schleyer, Paul von Rague ^{[1
]}

Houk, Kendall N. ^{[5
]}

机构：

[1] Univ Georgia, Ctr Computat Chem, Dept Chem, Athens, GA 30602 USA

[2] Oak Ridge Natl Lab, Div Chem Sci, Oak Ridge, TN 37831 USA

[3] Xiamen Univ, Ctr Theoret Chem, Dept Chem, Xiamen 361005, Peoples R China

[4] Ruhr Univ Bochum, Lehrstuhl Organ Chem 2, D-44780 Bochum, Germany

[5] Univ Calif Los Angeles, Dept Chem & Biochem, Los Angeles, CA 90095 USA

来源：

ORGANIC LETTERS | 2007年 / 9卷 / 26期

关键词：

D O I：

10.1021/ol7023339

中图分类号：

O62 [有机化学];

学科分类号：

070303 ; 081704 ;

摘要：

The electronic ground states of [n]cyclacenes, as well as short-zigzag nanotubes, computed at unrestricted broken spin-symmetry density functional theory (UBS-DFT), were found to be open-shell singlets, rather than triplets. Computations for [6]cyclacene at complete active space self-consistent field (CASSCF) and multireference perturbation theory (MRMP2) levels support this conclusion. Along with strain, the radical character of the open-shell singlet with antiferromagnetically coupled electron spins may contribute to the difficulties in synthesizing [n]cyclacenes.

引用

页码：5449 / 5452

页数：4

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