{"id":{"repo_id":"baylor","oai_identifier":"oai:baylor-ir.tdl.org:2104/14711"},"canonical_url":"https://search.dev.ndltd.org/etd/baylor/oai:baylor-ir.tdl.org:2104/14711","repository":{"repo_id":"baylor","name":"Baylor University","base_url":"https://baylor-ir.tdl.org/server/oai/request"},"display":{"title":"Fundamental computational investigations of halogen and chalcogen bonding : electronic structure and reactivity.","abstract":"Noncovalent interactions are well established yet still an active area of research, as they are relevant to molecular structure, molecular recognition, chemical reactivity, and supramolecular chemistry. A major area of study involves interactions driven by electrophilic σ-holes, including, but not limited to, hydrogen, halogen, and chalcogen bonding. These σ-holes are formed by a redistribution of electron density on an atom toward a bonded atom and form a noncovalent bond with a nucleophilic Lewis base. Despite how long σ-hole interactions have been known, their fundamental nature has only been extensively explored in the past several decades, with most research focusing on hydrogen and halogen bonding. While research on halogen bonding remains important, especially for unusual binding patterns and chemical applications, chalcogen bonding is understood far less on a fundamental level than halogen or hydrogen bonding. The main goal of this research is to expand the fundamental understanding of σ-hole driven halogen and chalcogen bonding interactions. This objective is addressed using computational chemistry, mainly density functional theory. This includes geometry optimizations, vibrational analysis, analysis of electrostatic potential surfaces, Natural Bond Orbital (NBO) analysis, and quantum theory of atoms in molecules analysis. The main projects here include local-mode vibrational analysis of multifaceted halogen-bonding reactions, which showed that multiple attractive interactions can occur to the same halogen atom. A second project investigated the properties of the hybrid σ/π-holes that occur in double-bonded chalcogen bond donors, providing the first-ever in-depth study of them and the interactions they can form. The final main project demonstrates the potential of chalcogen bond donors as electron density extractors to polarize and activate molecular nitrogen in a metal complex. These projects provide new insights into the broader field of noncovalent interactions and will contribute to bond donor design and to further applications in materials, catalysis, and supramolecular chemistry.","abstract_html":"Noncovalent interactions are well established yet still an active area of research, as they are relevant to molecular structure, molecular recognition, chemical reactivity, and supramolecular chemistry. A major area of study involves interactions driven by electrophilic σ-holes, including, but not limited to, hydrogen, halogen, and chalcogen bonding. These σ-holes are formed by a redistribution of electron density on an atom toward a bonded atom and form a noncovalent bond with a nucleophilic Lewis base. Despite how long σ-hole interactions have been known, their fundamental nature has only been extensively explored in the past several decades, with most research focusing on hydrogen and halogen bonding. While research on halogen bonding remains important, especially for unusual binding patterns and chemical applications, chalcogen bonding is understood far less on a fundamental level than halogen or hydrogen bonding. The main goal of this research is to expand the fundamental understanding of σ-hole driven halogen and chalcogen bonding interactions. This objective is addressed using computational chemistry, mainly density functional theory. This includes geometry optimizations, vibrational analysis, analysis of electrostatic potential surfaces, Natural Bond Orbital (NBO) analysis, and quantum theory of atoms in molecules analysis. The main projects here include local-mode vibrational analysis of multifaceted halogen-bonding reactions, which showed that multiple attractive interactions can occur to the same halogen atom. A second project investigated the properties of the hybrid σ/π-holes that occur in double-bonded chalcogen bond donors, providing the first-ever in-depth study of them and the interactions they can form. The final main project demonstrates the potential of chalcogen bond donors as electron density extractors to polarize and activate molecular nitrogen in a metal complex. These projects provide new insights into the broader field of noncovalent interactions and will contribute to bond donor design and to further applications in materials, catalysis, and supramolecular chemistry.","abstract_has_math":false,"creators":["French, Kirk A., 1997-"],"institution":"Baylor University.","degree_name":"Ph.D.","degree_level":"Doctoral","degree_discipline":null,"degree_department":null,"school":null,"contributors":[],"advisors":["Shuford, Kevin L."],"committee_chairs":[],"committee_members":[],"year":2026,"date_issued":"2026-05","date_published":"2026-05","updated_at":"2026-07-24T01:07:56Z","subjects":["Noncovalent interactions.","Computational chemistry.","Chalcogen bonding."],"languages":["en"],"rights":["Baylor University works are protected by copyright. They may be viewed from this source for any purpose, but reproduction or distribution in any format is prohibited without written permission. Contact libraryquestions@baylor.edu for inquiries about permission."],"rights_urls":[],"identifier_entries":[]},"links":{"outbound_url":"https://hdl.handle.net/2104/14711","outbound_label":"Handle","outbound_source":"dc:identifier.uri"},"metadata_groups":[{"id":"people","label":"People","entries":[{"key":"dc:contributor.advisor","label":"Advisor","values":["Shuford, Kevin L."]},{"key":"dc:creator","label":"Author","values":["French, Kirk A., 1997-"]}]},{"id":"academic_context","label":"Academic Context","entries":[{"key":"dc:date.accessioned","label":"Dc Date Accessioned","values":["2026-04-21T17:36:17Z"]},{"key":"dc:date.issued","label":"Date","values":["2026-05"]},{"key":"dc:type","label":"Dc Type","values":["Thesis"]},{"key":"thesis:degree_level","label":"Degree Level","values":["Doctoral"]},{"key":"thesis:degree_name","label":"Degree Name","values":["Ph.D."]},{"key":"thesis:institution_name","label":"Thesis Institution Name","values":["Baylor University."]}]},{"id":"subjects_keywords","label":"Subjects and Keywords","entries":[{"key":"dc:subject","label":"Dc Subject","values":["Noncovalent interactions.","Computational chemistry.","Chalcogen bonding."]}]},{"id":"language_rights","label":"Language and Rights","entries":[{"key":"dc:language.iso","label":"Language (ISO)","values":["en"]},{"key":"dc:rights","label":"Dc Rights","values":["Baylor University works are protected by copyright. They may be viewed from this source for any purpose, but reproduction or distribution in any format is prohibited without written permission. Contact libraryquestions@baylor.edu for inquiries about permission."]}]},{"id":"identifiers","label":"Identifiers","entries":[{"key":"dc:identifier.uri","label":"Identifier URI","values":["https://hdl.handle.net/2104/14711"]}]},{"id":"additional","label":"Additional Metadata","entries":[{"key":"dc:description.abstract","label":"Abstract","values":["Noncovalent interactions are well established yet still an active area of research, as they are relevant to molecular structure, molecular recognition, chemical reactivity, and supramolecular chemistry. A major area of study involves interactions driven by electrophilic σ-holes, including, but not limited to, hydrogen, halogen, and chalcogen bonding. These σ-holes are formed by a redistribution of electron density on an atom toward a bonded atom and form a noncovalent bond with a nucleophilic Lewis base. Despite how long σ-hole interactions have been known, their fundamental nature has only been extensively explored in the past several decades, with most research focusing on hydrogen and halogen bonding. While research on halogen bonding remains important, especially for unusual binding patterns and chemical applications, chalcogen bonding is understood far less on a fundamental level than halogen or hydrogen bonding. The main goal of this research is to expand the fundamental understanding of σ-hole driven halogen and chalcogen bonding interactions. This objective is addressed using computational chemistry, mainly density functional theory. This includes geometry optimizations, vibrational analysis, analysis of electrostatic potential surfaces, Natural Bond Orbital (NBO) analysis, and quantum theory of atoms in molecules analysis. The main projects here include local-mode vibrational analysis of multifaceted halogen-bonding reactions, which showed that multiple attractive interactions can occur to the same halogen atom. A second project investigated the properties of the hybrid σ/π-holes that occur in double-bonded chalcogen bond donors, providing the first-ever in-depth study of them and the interactions they can form. The final main project demonstrates the potential of chalcogen bond donors as electron density extractors to polarize and activate molecular nitrogen in a metal complex. These projects provide new insights into the broader field of noncovalent interactions and will contribute to bond donor design and to further applications in materials, catalysis, and supramolecular chemistry."]},{"key":"dc:format.mimetype","label":"Dc Format Mimetype","values":["application/pdf"]},{"key":"dc:title","label":"Title","values":["Fundamental computational investigations of halogen and chalcogen bonding : electronic structure and reactivity."]}]}],"canonical_facts":{"dc:contributor.advisor":["Shuford, Kevin L."],"dc:creator":["French, Kirk A., 1997-"],"dc:date.accessioned":["2026-04-21T17:36:17Z"],"dc:date.issued":["2026-05"],"dc:description.abstract":["Noncovalent interactions are well established yet still an active area of research, as they are relevant to molecular structure, molecular recognition, chemical reactivity, and supramolecular chemistry. A major area of study involves interactions driven by electrophilic σ-holes, including, but not limited to, hydrogen, halogen, and chalcogen bonding. These σ-holes are formed by a redistribution of electron density on an atom toward a bonded atom and form a noncovalent bond with a nucleophilic Lewis base. Despite how long σ-hole interactions have been known, their fundamental nature has only been extensively explored in the past several decades, with most research focusing on hydrogen and halogen bonding. While research on halogen bonding remains important, especially for unusual binding patterns and chemical applications, chalcogen bonding is understood far less on a fundamental level than halogen or hydrogen bonding. The main goal of this research is to expand the fundamental understanding of σ-hole driven halogen and chalcogen bonding interactions. This objective is addressed using computational chemistry, mainly density functional theory. This includes geometry optimizations, vibrational analysis, analysis of electrostatic potential surfaces, Natural Bond Orbital (NBO) analysis, and quantum theory of atoms in molecules analysis. The main projects here include local-mode vibrational analysis of multifaceted halogen-bonding reactions, which showed that multiple attractive interactions can occur to the same halogen atom. A second project investigated the properties of the hybrid σ/π-holes that occur in double-bonded chalcogen bond donors, providing the first-ever in-depth study of them and the interactions they can form. The final main project demonstrates the potential of chalcogen bond donors as electron density extractors to polarize and activate molecular nitrogen in a metal complex. These projects provide new insights into the broader field of noncovalent interactions and will contribute to bond donor design and to further applications in materials, catalysis, and supramolecular chemistry."],"dc:format.mimetype":["application/pdf"],"dc:identifier.uri":["https://hdl.handle.net/2104/14711"],"dc:language.iso":["en"],"dc:rights":["Baylor University works are protected by copyright. They may be viewed from this source for any purpose, but reproduction or distribution in any format is prohibited without written permission. Contact libraryquestions@baylor.edu for inquiries about permission."],"dc:subject":["Noncovalent interactions.","Computational chemistry.","Chalcogen bonding."],"dc:title":["Fundamental computational investigations of halogen and chalcogen bonding : electronic structure and reactivity."],"dc:type":["Thesis"],"thesis:degree_level":["Doctoral"],"thesis:degree_name":["Ph.D."],"thesis:institution_name":["Baylor University."]},"updated_at":"2026-07-24T01:07:56Z"}