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Dr. Evangelos Miliordos, Prof. Klaus Ruedenberg and Dr. Sotiris S. Xantheas Unusual Inorganic Biradicals: A Theoretical Analysis Angewandte Chemie International Edition 52

Article first published online: 19 APR 2013 | DOI: 10.1002/anie.201300654

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The biradical character β (1 for an ideal biradical) is determined from multi-reference configuration interaction (MRCI) wavefunctions. Triatomics in the series FX2+ (X=O, S, Se, Te, Po) exhibit unusually high biradical characters for X=Te, Po (0.76<β<0.92), the largest among the homologous 18 valence electron molecules CX22−, NX2, X3, and OX2. On the same scale, the biradical character of O3 is just 0.19, whereas that of C(CH2)3 is 0.97.

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