Quantum Perspectives on Physical and Inorganic Chemistry

Applications of computational quantum chemistry are presented, including an analysis of the photophysics of cyclic trinuclear coinage metal pyrazolates, an investigation into a potential catalytic cycle utilizing transition metal scorpionates to activate arene C-H bonds, and a presentation of the benchmarking of a new composite model chemistry (the correlation consistent composite approach, ccCA) for the prediction of classical barrier heights. Modeling the pyrazolate photophysics indicates a significant geometric distortion upon excitation and the impact of both metal identity and substituents on the pyrazolates, pointing to ways in which these systems may be used to produce rationally-tuned phosphors. Similarly, thermodynamic and structural investigations into the catalyst system points to promising candidates for clean catalytic activation of arenes. The ccCA was found to reproduce classical reaction barriers with chemical accuracy, outperforming all DFT, ab initio, and composite methods benchmarked.

Grantor dc:publisher

University of North Texas

Year dc:date

2007

Author dc:creator

• Grimes-Marchan, Thomas V.

Contributors dc:contributor

• Cundari, Thomas R.
• Borden, Weston T.
• Wilson, Angela K.
• Omary, Mohammad
• Gunnoe, T. Brent

• quantum chemistry
• reaction barrier
• ccCA
• composite model chemistry
• scorpionates
• pyrazolates
• Quantum chemistry.
• Pyrazoles.
• Scorpionates.
• Catalysts.

Statement dc:rights

• Public
• Copyright
• Grimes-Marchan, Thomas V.
• Copyright is held by the author, unless otherwise noted. All rights reserved.

Language dc:language

English

Identifier

oclc: 229450183
https://digital.library.unt.edu/ark:/67531/metadc5172/
ark: ark:/67531/metadc5172

OAI identifier oai:identifier

info:ark/67531/metadc5172