Electronic Theses and Dissertations

Date of Award


Document Type


Degree Name

Ph.D. in Chemistry

First Advisor

Gregory S. Tschumper

Second Advisor

Steven R. Davis


University of Mississippi

Relational Format



Non-covalent interactions govern multiple important chemical processes throughout nature from those within the human body to the complex environment of the atmosphere. Quantum mechanical electronic structure modeling of these relatively weak interactions can provide molecular level insight that can further our understanding of specific macroscopic properties. In the present work different non-covalent interactions are computationally evaluated within four systems. A small prototypical hydrogen bonded system and the various structural motifs that promoted proton transfer within concentrated acid and water clusters are characterized with sophisticated wavefunction based methods and large robust basis sets in order to accurately predict the structures energies and even vibrational frequencies. The steep computational demands of these wavefunction based methods typically limit characterization to small systems. However various approximations can be made to achieve accurate characterization for larger systems including the identification and quantification of halogen bonding and pi-stacking interactions within self-assembling opto-electronic building blocks as well as the interesting argyrophilic interactions typically present in surface enhanced Raman spectroscopy (SERS) experiments.



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