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.
","abstract_html":"<p>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. </p>","abstract_has_math":false,"creators":["Wallace, Sonjae Sycoria"],"institution":"The Graduate School and University Center of The City University of New York","degree_name":"Doctor of Philosophy","degree_level":"Doctoral","degree_discipline":"Chemistry","degree_department":null,"school":null,"contributors":[],"advisors":["Louis J. Massa"],"committee_chairs":[],"committee_members":[],"year":2014,"date_issued":"2014-10-01T07:00:00Z","date_published":"2014-10-01T07:00:00Z","updated_at":"2026-07-24T01:58:49Z","subjects":["Chemistry","Computer Sciences","Other Physics","Acidic Solvents","Hydronium Cations","Quantum Crystallography","Water Clusters"],"languages":[],"rights":[],"rights_urls":[],"identifier_entries":[]},"links":{"outbound_url":"https://academicworks.cuny.edu/gc_etds/508","outbound_label":"Repository record","outbound_source":"dc:identifier"},"metadata_groups":[{"id":"people","label":"People","entries":[{"key":"dc:contributor.advisor","label":"Advisor","values":["Louis J. Massa"]},{"key":"dc:creator","label":"Author","values":["Wallace, Sonjae Sycoria"]}]},{"id":"academic_context","label":"Academic Context","entries":[{"key":"dc:date.available","label":"Dc Date Available","values":["2015-10-01T07:00:00Z"]},{"key":"thesis:degree_discipline","label":"Discipline","values":["Chemistry"]},{"key":"thesis:degree_level","label":"Degree Level","values":["Doctoral"]},{"key":"thesis:degree_name","label":"Degree Name","values":["Doctor of Philosophy"]},{"key":"thesis:institution_name","label":"Thesis Institution Name","values":["The Graduate School and University Center of The City University of New York"]}]},{"id":"subjects_keywords","label":"Subjects and Keywords","entries":[{"key":"dc:subject","label":"Dc Subject","values":["Chemistry","Computer Sciences","Other Physics","Acidic Solvents","Hydronium Cations","Quantum Crystallography","Water Clusters"]}]},{"id":"identifiers","label":"Identifiers","entries":[{"key":"dc:identifier","label":"Identifier","values":["https://academicworks.cuny.edu/gc_etds/508"]}]},{"id":"additional","label":"Additional Metadata","entries":[{"key":"dc:description.abstract","label":"Abstract","values":["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.
"]},{"key":"dc:title","label":"Title","values":["Quantum Crystallography of Hydronium Cations"]}]}],"canonical_facts":{"dc:contributor.advisor":["Louis J. Massa"],"dc:creator":["Wallace, Sonjae Sycoria"],"dc:date.available":["2015-10-01T07:00:00Z"],"dc:description.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.
"],"dc:identifier":["https://academicworks.cuny.edu/gc_etds/508"],"dc:subject":["Chemistry","Computer Sciences","Other Physics","Acidic Solvents","Hydronium Cations","Quantum Crystallography","Water Clusters"],"dc:title":["Quantum Crystallography of Hydronium Cations"],"thesis:degree_discipline":["Chemistry"],"thesis:degree_level":["Doctoral"],"thesis:degree_name":["Doctor of Philosophy"],"thesis:institution_name":["The Graduate School and University Center of The City University of New York"]},"updated_at":"2026-07-24T01:58:49Z"}