Date of Award
1-1-2024
Document Type
Dissertation
Degree Name
Ph.D. in Chemistry
First Advisor
Gregory S. Tschumper
Second Advisor
Ryan Fortenberry
Third Advisor
Steven Davis
School
University of Mississippi
Relational Format
dissertation/thesis
Abstract
Computational quantum chemistry methods and techniques are incredibly useful tools for characterizing molecular properties of a multitude of chemically relevant systems of interest that may be difficult to examine through experimental means. This work focuses on complexes held together by weak, non-covalent interactions, namely hydrogen and halogen bonds, exploring the ways in which these intermolecular contacts affect both charged and neutral species. The MP2 and CCSD(T) ab initio methods are used to accurately describe ionic hydrogen bonding in anion-water clusters as well as competing hydrogen- and halogen- bonding motifs in systems of small, nitrogenous bases with hydrogen iodide. The B2PLYPD double-hybrid density functional method is also used as a comparison against MP2 and coupled cluster in the latter systems. Robust, correlation-consistent basis sets are used in conjunction with each method, and multiple basis set/frozen-core conventions are tested. Cooperative effects are also considered for all of the complexes reported herein.
Recommended Citation
Mosely, Jacquelyn Jewell, "Characterizing Cooperative Effects in Halogen Bonding and Ionic Hydrogen Bonding with Computational Quantum Chemistry" (2024). Electronic Theses and Dissertations. 2960.
https://egrove.olemiss.edu/etd/2960