Electronic Theses and Dissertations

Date of Award

2012

Document Type

Dissertation

Degree Name

Ph.D. in Chemistry

Department

Chemistry and Biochemistry

First Advisor

Nathan I. Hammer

Second Advisor

Wei-Yin Chen

Third Advisor

Michael Mossing

Relational Format

dissertation/thesis

Abstract

This dissertation research focuses on the effects of noncovalent interactions on vibrational energy levels. Vibrational spectroscopy is a powerful tool for the study of the effects of weak intermolecular interactions such as hydrogen bonding and interactions with the environment, including solvation effects. Changes in the vibrational spectra of interacting molecules allow us to ascertain exactly which atoms and bonds are affected and to what extent they are affected. Quantum mechanical methods, ab initio theory and density functional theory, are employed to model molecular geometries, properties, and subtle interactions between molecules. Much of this research centers on the comparison of these theoretical results to experimental observables. Systems studied include weak interactions in crystalline pyrimidine, pyrimidine and hydrogen bond donor solvents (such as water, methanol, and ethylene glycol), interactions between pyrimidine and silver for surface enhanced Raman spectroscopy applications, and intermolecular interactions (more specifically dihydrogen bonding) in ammonia borane clusters.

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