The absorption and emission spectra of 1,4-di(2-phenylvinyl)benzene. A theoretical analysis |
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| Authors: | Jenwei Yu W. S. Fann S. H. Lin |
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| Affiliation: | (1) Department of Chemistry, National Kaohsiung Normal University, Kaohsiung, 802, Taiwan R.O.C., TW;(2) Institute of Atomic and Molecular Sciences, Academia Sinica, P. O. Box 23-166, Taipei, 106, Taiwan R.O.C., TW |
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| Abstract: | The ground and excited states of 1,4-di (2-phenylvinyl)benzene (PPV3) were studied theoretically and compared with experimental results. The equilibrium geometries of the ground states were found to be nonplanar despite the π conjugation in PPV3; however, the equilibrium geometry of the first excited state of PPV3 is planar, due to the increased π character between the benzene and ethylene units. The electronic structures of the excited state were investigated using the INDO/S-CIS method. The lack of a mirror-image relationship between the absorption and fluorescence spectra of PPV3, obtained experimentally, was analyzed theoretically. It was demonstrated that structural inhomogeneity might be the reason for the particular spectral band shape. Received: 12 April 1999 / Accepted: 15 June 1999 / Published online: 4 October 1999 |
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| Keywords: | : Spectroscopy – poly(p-phenylene vinylene) – ZINDO |
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