| | | Document Type | : | Latin Dissertation | | Language of Document | : | English | | Record Number | : | 54756 | | Doc. No | : | TL24710 | | Call number | : | 1452029 | | Main Entry | : | Pankaj Sinha | | Title & Author | : | A computational investigation of the photophysical, electronic and bonding properties of exciplex-forming van der Waals systemsPankaj Sinha | | College | : | University of North Texas | | Date | : | 2007 | | Degree | : | M.S. | | student score | : | 2007 | | Page No | : | 78 | | Abstract | : | Calculations were performed on transition-metal complexes to (1) extrapolate the structure and bonding of the ground and phosphorescent states (2) determine the luminescence energies and (3) assist in difficult assignment of luminescent transitions. In the [Pt(SCN)4]2- complex, calculations determined that the major excited-state distortion is derived from a b 2g bending mode rather than from the a1g symmetric stretching mode previously reported in the literature. Tuning of excimer formation was explained in the [Au(SCN)2]22- by interactions with the counterion. Weak bonding interactions and luminescent transitions were explained by calculation of Hg dimers, excimers and exciplexes formed with noble gases. | | Subject | : | Pure sciences; Chemistry; 0488:Chemistry | | Added Entry | : | M. A. W. Omary, Angela K. | | Added Entry | : | University of North Texas |
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