{"id":{"repo_id":"missouri","oai_identifier":"oai:mospace.umsystem.edu:10355/4303"},"canonical_url":"https://search.dev.ndltd.org/etd/missouri/oai:mospace.umsystem.edu:10355/4303","repository":{"repo_id":"missouri","name":"University of Missouri","base_url":"https://mospace.umsystem.edu/oai/request"},"display":{"title":"Sixteen valence-electron species containing boron: structural diversity abounds","abstract":"[B, C, F, H₂] and [B, N, O, H₂] have been investigated via high level ab initio calculations. Both cyclic and acyclic connectivities have been examined for the singlet state. Chemical intuition suggests a ketene-like structure for each system, with the general form H₂XBY, where X = C or N and Y = F or O. The calculations yield a variety of possible structures for these species, including both cyclic and the expected acyclic, hydrogen-bonded and fluorine-bridged. Eight minima have been located for [B, C, F, H₂] at both calculational levels. Fifteen minima have been located for [B, N, O, H₂]. Barriers to the rearrangements between isomers in the [B, C, F, H₂] system have also been evaluated. AIM and NBO analyses have been carried out to gain an understanding of the bonding in the various isomeric forms of [B, C, F, H₂] and [B, N, O, H₂].","abstract_html":"[B, C, F, H₂] and [B, N, O, H₂] have been investigated via high level ab initio calculations. Both cyclic and acyclic connectivities have been examined for the singlet state. Chemical intuition suggests a ketene-like structure for each system, with the general form H₂XBY, where X = C or N and Y = F or O. The calculations yield a variety of possible structures for these species, including both cyclic and the expected acyclic, hydrogen-bonded and fluorine-bridged. Eight minima have been located for [B, C, F, H₂] at both calculational levels. Fifteen minima have been located for [B, N, O, H₂]. Barriers to the rearrangements between isomers in the [B, C, F, H₂] system have also been evaluated. AIM and NBO analyses have been carried out to gain an understanding of the bonding in the various isomeric forms of [B, C, F, H₂] and [B, N, O, H₂].","abstract_has_math":false,"creators":["Corum, Aaron K."],"institution":"University of Missouri--Columbia","degree_name":"M.S.","degree_level":"Masters","degree_discipline":"Chemistry (MU)","degree_department":null,"school":null,"contributors":[],"advisors":["Deakyne, Carol A."],"committee_chairs":[],"committee_members":[],"year":2005,"date_issued":"2005","date_published":"2005","updated_at":"2026-07-24T03:07:46Z","subjects":[],"languages":["eng","English"],"rights":[],"rights_urls":[],"identifier_entries":[]},"links":{"outbound_url":"http://hdl.handle.net/10355/4303","outbound_label":"Handle","outbound_source":"dc:identifier.uri"},"metadata_groups":[{"id":"people","label":"People","entries":[{"key":"dc:contributor.advisor","label":"Advisor","values":["Deakyne, Carol A."]},{"key":"dc:creator","label":"Author","values":["Corum, Aaron K."]}]},{"id":"academic_context","label":"Academic Context","entries":[{"key":"dc:date.accessioned","label":"Dc Date Accessioned","values":["2010-01-12T16:46:46Z"]},{"key":"dc:date.available","label":"Dc Date Available","values":["2010-01-12T16:46:46Z"]},{"key":"dc:date.issued","label":"Date","values":["2005"]},{"key":"dc:publisher","label":"Institution","values":["University of Missouri--Columbia"]},{"key":"dc:type","label":"Dc Type","values":["Thesis"]},{"key":"thesis:degree_discipline","label":"Discipline","values":["Chemistry (MU)"]},{"key":"thesis:degree_level","label":"Degree Level","values":["Masters"]},{"key":"thesis:degree_name","label":"Degree Name","values":["M.S."]},{"key":"thesis:institution_name","label":"Thesis Institution Name","values":["University of Missouri--Columbia"]}]},{"id":"language_rights","label":"Language and Rights","entries":[{"key":"dc:language","label":"Dc Language","values":["English"]},{"key":"dc:language.iso","label":"Language (ISO)","values":["eng"]}]},{"id":"identifiers","label":"Identifiers","entries":[{"key":"dc:identifier.uri","label":"Identifier URI","values":["http://hdl.handle.net/10355/4303"]}]},{"id":"additional","label":"Additional Metadata","entries":[{"key":"dc:description","label":"Description","values":["The entire dissertation/thesis text is included in the research.pdf file; the official abstract appears in the short.pdf file (which also appears in the research.pdf); a non-technical general description, or public abstract, appears in the public.pdf file.","Title from title screen of research.pdf file viewed on (July 13, 2006)","Includes bibliographical references.","Thesis (M.S.) University of Missouri-Columbia 2005.","Dissertations, Academic -- University of Missouri--Columbia -- Chemistry."]},{"key":"dc:description.abstract","label":"Abstract","values":["[B, C, F, H₂] and [B, N, O, H₂] have been investigated via high level ab initio calculations. Both cyclic and acyclic connectivities have been examined for the singlet state. Chemical intuition suggests a ketene-like structure for each system, with the general form H₂XBY, where X = C or N and Y = F or O. The calculations yield a variety of possible structures for these species, including both cyclic and the expected acyclic, hydrogen-bonded and fluorine-bridged. Eight minima have been located for [B, C, F, H₂] at both calculational levels. Fifteen minima have been located for [B, N, O, H₂]. Barriers to the rearrangements between isomers in the [B, C, F, H₂] system have also been evaluated. AIM and NBO analyses have been carried out to gain an understanding of the bonding in the various isomeric forms of [B, C, F, H₂] and [B, N, O, H₂]."]},{"key":"dc:title","label":"Title","values":["Sixteen valence-electron species containing boron: structural diversity abounds"]}]}],"canonical_facts":{"dc:contributor.advisor":["Deakyne, Carol A."],"dc:creator":["Corum, Aaron K."],"dc:date.accessioned":["2010-01-12T16:46:46Z"],"dc:date.available":["2010-01-12T16:46:46Z"],"dc:date.issued":["2005"],"dc:description":["The entire dissertation/thesis text is included in the research.pdf file; the official abstract appears in the short.pdf file (which also appears in the research.pdf); a non-technical general description, or public abstract, appears in the public.pdf file.","Title from title screen of research.pdf file viewed on (July 13, 2006)","Includes bibliographical references.","Thesis (M.S.) University of Missouri-Columbia 2005.","Dissertations, Academic -- University of Missouri--Columbia -- Chemistry."],"dc:description.abstract":["[B, C, F, H₂] and [B, N, O, H₂] have been investigated via high level ab initio calculations. Both cyclic and acyclic connectivities have been examined for the singlet state. Chemical intuition suggests a ketene-like structure for each system, with the general form H₂XBY, where X = C or N and Y = F or O. The calculations yield a variety of possible structures for these species, including both cyclic and the expected acyclic, hydrogen-bonded and fluorine-bridged. Eight minima have been located for [B, C, F, H₂] at both calculational levels. Fifteen minima have been located for [B, N, O, H₂]. Barriers to the rearrangements between isomers in the [B, C, F, H₂] system have also been evaluated. AIM and NBO analyses have been carried out to gain an understanding of the bonding in the various isomeric forms of [B, C, F, H₂] and [B, N, O, H₂]."],"dc:identifier.uri":["http://hdl.handle.net/10355/4303"],"dc:language":["English"],"dc:language.iso":["eng"],"dc:publisher":["University of Missouri--Columbia"],"dc:title":["Sixteen valence-electron species containing boron: structural diversity abounds"],"dc:type":["Thesis"],"thesis:degree_discipline":["Chemistry (MU)"],"thesis:degree_level":["Masters"],"thesis:degree_name":["M.S."],"thesis:institution_name":["University of Missouri--Columbia"]},"updated_at":"2026-07-24T03:07:46Z"}