Ab initio study of cyclobutadiene in excited states: optimized geometries,electronic transitions and aromaticities |
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Authors: | F. Fratev V. Monev R. Janoschek |
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Affiliation: | Institute of Organic Chemistry, Bulgaria Academy of Sciences, Sofia 1113, Bulgaria;Institut für Theoretische Chemie, Karl Franzens-Universität, 8010 Graz, Austria |
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Abstract: | An Ab initio SCF-CI study of planar cyclobutadiene (CB) in ground and excited states has been carried out. The equilibrium geometries of some valence and Rydberg states have been calculated, as well as the energies of the vertical (absorption and emission) and non-vertical transitions. Using the optimized geometries, it is discussed how the aromaticity changes upon excitation of CB to the lowest-lying singlet and triplet states. The following conclusion is made: upon excitation to the fluorescent (S1) or phosphorscent (T1), states, the aromaticity of the anti-Hückel system cyclobutadiene increases significantly, whereas that of the Hückel system benzene descreases. |
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