Abstract

Hydrogen bonding is one of the most important topics in chemistry and has been a subject of many studies for years, using both experimental techniques and computational methods. My dissertation focuses on mechanistic studies of various types of intermolecu-lar and intramolecular hydrogen bonding in di˙erent systems based on quantum chemical calculations. In my work, I investigated the interplay of ring puckering and hydrogen bonding in DNA building blocks; hydrogen bonding in natural and unnatural base pairs and the nature of dihydrogen bonding by applying the Ring Puckering Analysis and the Local Vibrational Mode Theory (LVM). An additional aim of my research included a new approach to study chemical reactions and the formation of CN bonds in Titan’s atmosphere by utilizing the Unified Reaction Valley Approach (URVA). New comprehensive insights into the reaction mechanisms were obtained via the analysis of the curving of the reaction path traced out on the potential energy surface.

Degree Date

Summer 8-4-2021

Document Type

Dissertation

Degree Name

Ph.D.

Department

Chemistry

Advisor

Elfi Kraka

Subject Area

Chemistry

Number of Pages

153

Format

pdf

Creative Commons License

Creative Commons Attribution-Noncommercial 4.0 License
This work is licensed under a Creative Commons Attribution-Noncommercial 4.0 License

Available for download on Saturday, July 30, 2022

Included in

Chemistry Commons

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