A Computational Investigation of the Photophysical, Electronic and Bonding Properties of Exciplex-Forming Van der Waals Systems
Description:
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 b2g bending mode rather than from the a1g symmetric stretching mode previously reported in the literature. Tuning of excimer formation …
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Date:
December 2007
Creator:
Sinha, Pankaj