Microsolvation of the Cyanyl Radical: Competition Between Hydrogen Bonding and Electrostatic Non-Covalent Interactions
Date of Award
2009
Document Type
Thesis
Degree Name
Bachelors
Department
Natural Sciences
First Advisor
Colladay, Donald
Keywords
Computational Chemistry, Cyanyl, Cyanide, Water Microsolvation
Area of Concentration
Physics
Abstract
A theoretical study of microsolvated cyanyl radical with water has been carried out. Cyanyl radical and water are of interest to both astrophysics and biochemistry. A theoretical study of the microsolvated system should prove fruitful for future study in these fields. Furthermore, this work illustrates the competition between hydrogen bonding and electrostatic non-covalent interactions. This study utilized density functional theory for both cyanyl radical and cyanide with up to three waters. The zero and one water energies were benchmarked using coupled cluster theory with single, double, and perturbative triple excitation approximations. Relative energies, hydration energies, frequencies, dipole moments, and adiabatic electron affinities were computed for the cyanyl radical and cyanide systems.
Recommended Citation
Bloom, Jacob, "Microsolvation of the Cyanyl Radical: Competition Between Hydrogen Bonding and Electrostatic Non-Covalent Interactions" (2009). Theses & ETDs. 4062.
https://digitalcommons.ncf.edu/theses_etds/4062