Date of Award

2016

Document Type

Thesis

Degree Name

Bachelors

Department

Natural Sciences

First Advisor

Shipman, Steven

Area of Concentration

Chemistry

Abstract

π+-π stacking interactions, in which a cationic π-system (e.g. pyridinium) engages in favorable face-to-face stacking interactions with a neutral π-system, are important in a number of contexts. The goal was to understand these interactions, focusing on how substituents can tune the strength and geometry of the resulting complexes. We applied wB97XD/TZVPP to model complexes of benzene with pyridinium and Nmethylpyridinium, with the goal of uncovering possible stable non-bonded structures that these can form, and understanding which is most favorable. From there, we went on to study substituent effects on these complexes. In particular, a range of substituents were added to the benzene, and the impact of these substituents on the preferred orientation of the benzene above pyridinium and N-methylpyridinium was quantified.

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