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Open-shell singlet character of cyclacenes and short zigzag nanotubes

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Open-shell singlet character of cyclacenes and short zigzag nanotubes.htm (392bytes)
Date
2007-11
Author
Chen, Zhongfang
Jiang, De-En
Lu, Xin
吕鑫
Bettinger, Holger F.
Dai, Sheng
Schleyer, Paul von Rague
Houk, Kendall N.
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  • 化学化工-已发表论文 [14469]
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Abstract
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.
Citation
ORGANIC LETTERS,2007,9(26):5449-5452
URI
http://dx.doi.org/doi: 10.1021/ol7023339
https://dspace.xmu.edu.cn/handle/2288/9214

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