A theoretical study of biphenylene in its ground and excited states
作者： J.C. Rayez , J.J. Dannenberg , E. Kassab , E.M. Evleth
DOI: 10.1016/0022-2860(80)80275-4
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摘要: Abstract Molecular orbital studies of biphenylene in its geometrically optimized ground and triplet states have been performed at the INDO level. These calculations, together with CNDO/S, specially parameterized CNDO calculations involving empirical force constants, are used to estimate relative energies geometries T 1 S excited biphenylene. The relation these geometry changes on excitation unusual photophysical properties discussed.
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