Date of Award:
Doctor of Philosophy (PhD)
Chemistry and Biochemistry
Alexander I. Boldyrev
T. -C. Shen
Like cement bridges one brick to another, noncovalent forces also bridge two or more molecules together to form a molecular crystal or molecular cluster. Although weaker than the covalent bond, the existence of noncovalent forces can be seen everywhere from liquid water to construction of complex biomolecules like DNA, RNA, proteins etc. An introduction of suitable charge; positive or negative, on the binding units can increase the strength of noncovalent interaction by several orders of magnitude. The primary aim of this dissertation is to explore some fundamental properties of such charge assisted noncovalent interactions which will be helpful for the rational design of molecular crystals, drugs, catalysts and many more. Besides that, this dissertation also makes parallel study between H-bond and halogen bonds and contradicts the long time notion that the H-bond is the strongest noncovalent interaction.
Nepal, Binod, "Quantum Mechanical Studies of Charge Assisted Hydrogen and Halogen Bonds" (2016). All Graduate Theses and Dissertations, Spring 1920 to Summer 2023. 5027.
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