Student Theses and Dissertations

Date of Award

Fall 12-8-2021

Document Type


Honors Designation


Program of Study




First Advisor

Edyta M Greer, PHD


The Computational Chemistry of Nitrogen-Rich Compounds; Insight into Pioneering Research

Nitrogen-rich functional groups have long been studied for their diversity; nitrogen can form single, double and triple bonds with itself, and will therefore exist in a very broad range of molecular arrangements. Poly-nitrogen compounds are highly energetic and electron rich, and many compounds display unique properties that allow participation in very specialized chemical reactions. Of import is their ubiquity in biological systems, and throughout the past century and currently, their biological relevance is deeply and widely explored in biochemistry and biomedicine, from their involvement in natural biological processes and complex biomolecules, to the harnessing of their intrinsic properties for drug development and bioimaging.

Computational Chemistry constitutes a major area of scientific research, constantly developing since the mid 2Oth century, where the smallest components of atoms and molecules are studied through quantum mechanics, approximations and empirical data, providing energetic and geometric data to predict and elucidate their macro properties and behaviors.

Computational analysis introduces extensive applications in investigating compounds and reactions, including but not limited to; biomedical applications, including drug design and development; gaining an understanding of chemical properties where experiments fail; and predicting the interactions and reaction pathways between compounds – the feasibility and energetics of reactants, potential products and intermediates. Computational chemistry is an extremely versatile field, in that it can provide singular insight into the intricacies of an individual molecule yet extends to the behavior and arrangements of a crystal lattice, for example.

This thesis is an exploration of recent research devoted to the chemistry of azides, heterocycles, and other small nitrogen-containing molecules through quantum mechanics. Computational chemistry has emerged over the past decades as a fundamental partner in research and vital to its advancement. With selective studies, a window is provided into the computational chemistry approach to researching these compounds; covering important heterocyclic reactions including click chemistry; the broader application of those reactions in biological systems – bioorthogonal chemistry – ; the exploration and characterization of various intrinsic and fascinating properties of heterocycles; and finally, a comprehensive look at studies of complex biomolecules that feature heterocycles in their chemical makeup. The immense range of theoretical methods available to address countless aspects and characteristics of these compounds demonstrates the tremendous value in this evolving field.

Included in

Chemistry Commons


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