A Computational Investigation of the Photophysical, Electronic and Bonding Properties of Exciplex-Forming Van der Waals Systems

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 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.

Grantor dc:publisher

University of North Texas

Year dc:date

2007

Author dc:creator

• Sinha, Pankaj

Contributors dc:contributor

• Omary, Mohammad
• Wilson, Angela K.

• photophysical
• transition-metal complexes
• luminescence
• excimer formation
• Van der Waals forces.
• Transition metal complexes.
• Phosphorescence.
• Luminescence.

Statement dc:rights

• Public
• Copyright
• Sinha, Pankaj
• Copyright is held by the author, unless otherwise noted. All rights reserved.

Language dc:language

English

Identifier

oclc: 228001524
https://digital.library.unt.edu/ark:/67531/metadc5121/
ark: ark:/67531/metadc5121

OAI identifier oai:identifier

info:ark/67531/metadc5121