B4CO2: a new,observable sigma-pi diradical |
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Authors: | Zhou Mingfei Xu Qiang Wang Zhi-Xiang Schleyer Paul von Ragué |
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Institution: | Department of Chemistry, Fudan University, Shanghai 200433, P.R. China. mfzhou@fudan.edu.cn |
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Abstract: | A new sigma-pi diradical, B4(CO)2, prepared in matrix isolation, was characterized unambiguously by isotopic-substitution infrared spectroscopy and by theoretical computations. Both open-shell singlet and triplet states have three pi electrons but are aromatic with moderately large NICS values. Quantum chemical calculations at various levels indicate that the open-shell singlet is slightly more stable than the triplet state. However, the singlet and triplet are computed to have very similar IR features which do not allow experimental differentiation. |
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