Open-shell singlet character of cyclacenes and short zigzag nanotubes |
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Authors: | Chen Zhongfang Jiang De-en Lu Xin Bettinger Holger F Dai Sheng Schleyer Paul von Ragué Houk Kendall N |
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Institution: | Department of Chemistry and Center for Computational Chemistry, University of Georgia, Athens, Georgia 30602, USA. chen@chem.uga.edu |
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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. |
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