Dissertations, Theses, and Capstone Projects
Date of Degree
10-2014
Document Type
Dissertation
Degree Name
Ph.D.
Program
Chemistry
Advisor
Louis J. Massa
Subject Categories
Chemistry | Computer Sciences | Other Physics
Keywords
Acidic Solvents, Hydronium Cations, Quantum Crystallography, Water Clusters
Abstract
Cationic hydronium clusters of the form [HaOb]^c,(c>0), have been investigated. After investigating over 2000 crystal structures containing hydronium cations found in the Cambridge Structural Database. The hydronium cationic compounds that were most unusual, mischaracterized, or those of apparent aggregates, were investigated further by geometry optimization and in some cases with the Quantum Theory of Atoms in Molecules (QTAIM). The results of our investigations yielded the first reports of stable conformations of cyclic dihydronium cationic clusters. In a second investigation we reported the first theoretically confirmed transition state of a H7O3+conformer captured within a crystal. A third product from our efforts was the theoretically viable, cubic arrangement of 3[H3O+]3[H2O]2[OH-] derived from the observed behavior of hydronium cationic clusters.
Recommended Citation
Wallace, Sonjae Sycoria, "Quantum Crystallography of Hydronium Cations" (2014). CUNY Academic Works.
https://academicworks.cuny.edu/gc_etds/508
Included in
Chemistry Commons, Computer Sciences Commons, Other Physics Commons