Electronic Theses and Dissertations

Title

On the Nature of Weak Intermolecular Forces: a First Principles Approach to Hydrogen Bonding and Pi-Type Interactions

Date of Award

2012

Document Type

Dissertation

Degree Name

Ph.D. in Chemistry

First Advisor

Gregory S. Tschumper

Second Advisor

Donald Cole

Third Advisor

Nathan I. Hammer

Abstract

Computational quantum chemistry is a branch of chemistry that is based on quantum mechanics. In this field, chemical phenomena is represented in mathematical form and computers are used to provide numerical solutions to rigorous mathematical equations. Through this medium, the properties of atoms and molecules are calculated with high accuracy. Chapter 1 opens with a general discussion of science, the development of atomic theory and computational chemistry. Electronic structure theory is more extensively reviewed in Chapter 2. Hydrogen bonding and dispersion forces are defined in Chapter 3, and the procedures used to computationally study these type interactions are considered. Chapter 4 discusses the effects of ?-stacking interactions between aromatic amino acid side chains and adenine bearing ligands in crystalline protein structures. The 26 toluene/(N9-methyl-)adenine model configurations constructed from protein/ligand crystal structures are investigated with explicitly correlated methods. In Chapter 5, electronic structure computations are used to systematically examine nine small hydrocarbon molecules interacting with water. The structures, energetics and nature of hydrocarbon/water interactions in 30 hydrocarbon/water dimer configurations are examined.

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