{"id":{"repo_id":"unt","oai_identifier":"info:ark/67531/metadc4792"},"canonical_url":"https://search.dev.ndltd.org/etd/unt/info:ark/67531/metadc4792","repository":{"repo_id":"unt","name":"University of North Texas","base_url":"https://digital.library.unt.edu/oai/"},"display":{"title":"N-Heterocyclic Carbenes of the Late Transition Metals: A Computational and Structural Database Study","abstract":"A computational chemistry analysis combined with a crystallographic database study of the bonding in late transition metal N-heterocyclic carbene (NHC) complexes is reported. The results illustrate a metal-carbon bond for these complexes, approximately 4% shorter than that of a M-C single bond found in metal alkyl complexes. As a consequence of this result, two hypotheses are investigated. The first hypothesis explores the possibility of multiple-bond character in the metal-carbon linkage of the NHC complex, and the second, considers the change in the hybridization of the carbenoid carbon to incorporate more p character. The latter hypothesis is supported by the results. Analysis of these complexes using the natural bond orbital method evinces NHC ligands possessing trans influence.","abstract_html":"A computational chemistry analysis combined with a crystallographic database study of the bonding in late transition metal N-heterocyclic carbene (NHC) complexes is reported. The results illustrate a metal-carbon bond for these complexes, approximately 4% shorter than that of a M-C single bond found in metal alkyl complexes. As a consequence of this result, two hypotheses are investigated. The first hypothesis explores the possibility of multiple-bond character in the metal-carbon linkage of the NHC complex, and the second, considers the change in the hybridization of the carbenoid carbon to incorporate more p character. The latter hypothesis is supported by the results. Analysis of these complexes using the natural bond orbital method evinces NHC ligands possessing trans influence.","abstract_has_math":false,"creators":["Baba, Eduard"],"institution":"University of North Texas","degree_name":null,"degree_level":null,"degree_discipline":null,"degree_department":null,"school":null,"contributors":["Cundari, Thomas R.","Schwartz, Martin"],"advisors":[],"committee_chairs":[],"committee_members":[],"year":2005,"date_issued":"2005-05","date_published":"2005-05","updated_at":"2026-07-24T05:35:09Z","subjects":["Carbenes (Methylene compounds)","Heterocyclic compounds.","Transition metals.","carbenes","N-heterocyclic carbene (NHC) complexes","bonding","hybridization","computational chemistry"],"languages":["English"],"rights":["Public","Copyright","Baba, Eduard","Copyright is held by the author, unless otherwise noted. All rights reserved."],"rights_urls":[],"identifier_entries":[{"key":"dc:identifier","label":"Identifier","values":["oclc: 62099553","https://digital.library.unt.edu/ark:/67531/metadc4792/","ark: ark:/67531/metadc4792"],"render_values":[{"text":"oclc: 62099553","href":null,"code":true},{"text":"https://digital.library.unt.edu/ark:/67531/metadc4792/","href":"https://digital.library.unt.edu/ark:/67531/metadc4792/","code":true},{"text":"ark: ark:/67531/metadc4792","href":null,"code":true}]}]},"links":{"outbound_url":"https://doi.org/10.12794/metadc4792","outbound_label":"DOI","outbound_source":"dc:identifier"},"metadata_groups":[{"id":"people","label":"People","entries":[{"key":"dc:contributor","label":"Contributor","values":["Cundari, Thomas R.","Schwartz, Martin"]},{"key":"dc:creator","label":"Author","values":["Baba, Eduard"]}]},{"id":"academic_context","label":"Academic Context","entries":[{"key":"dc:date","label":"Dc Date","values":["2005-05"]},{"key":"dc:publisher","label":"Institution","values":["University of North Texas"]},{"key":"dc:type","label":"Dc Type","values":["Thesis or Dissertation"]}]},{"id":"subjects_keywords","label":"Subjects and Keywords","entries":[{"key":"dc:subject","label":"Dc Subject","values":["Carbenes (Methylene compounds)","Heterocyclic compounds.","Transition metals.","carbenes","N-heterocyclic carbene (NHC) complexes","bonding","hybridization","computational chemistry"]}]},{"id":"language_rights","label":"Language and Rights","entries":[{"key":"dc:language","label":"Dc Language","values":["English"]},{"key":"dc:rights","label":"Dc Rights","values":["Public","Copyright","Baba, Eduard","Copyright is held by the author, unless otherwise noted. 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The first hypothesis explores the possibility of multiple-bond character in the metal-carbon linkage of the NHC complex, and the second, considers the change in the hybridization of the carbenoid carbon to incorporate more p character. The latter hypothesis is supported by the results. Analysis of these complexes using the natural bond orbital method evinces NHC ligands possessing trans influence."]},{"key":"dc:format","label":"Dc Format","values":["Text"]},{"key":"dc:title","label":"Title","values":["N-Heterocyclic Carbenes of the Late Transition Metals: A Computational and Structural Database Study"]}]}],"canonical_facts":{"dc:contributor":["Cundari, Thomas R.","Schwartz, Martin"],"dc:creator":["Baba, Eduard"],"dc:date":["2005-05"],"dc:description":["A computational chemistry analysis combined with a crystallographic database study of the bonding in late transition metal N-heterocyclic carbene (NHC) complexes is reported. The results illustrate a metal-carbon bond for these complexes, approximately 4% shorter than that of a M-C single bond found in metal alkyl complexes. As a consequence of this result, two hypotheses are investigated. The first hypothesis explores the possibility of multiple-bond character in the metal-carbon linkage of the NHC complex, and the second, considers the change in the hybridization of the carbenoid carbon to incorporate more p character. The latter hypothesis is supported by the results. Analysis of these complexes using the natural bond orbital method evinces NHC ligands possessing trans influence."],"dc:format":["Text"],"dc:identifier":["oclc: 62099553","doi: 10.12794/metadc4792","https://digital.library.unt.edu/ark:/67531/metadc4792/","ark: ark:/67531/metadc4792"],"dc:language":["English"],"dc:publisher":["University of North Texas"],"dc:rights":["Public","Copyright","Baba, Eduard","Copyright is held by the author, unless otherwise noted. All rights reserved."],"dc:subject":["Carbenes (Methylene compounds)","Heterocyclic compounds.","Transition metals.","carbenes","N-heterocyclic carbene (NHC) complexes","bonding","hybridization","computational chemistry"],"dc:title":["N-Heterocyclic Carbenes of the Late Transition Metals: A Computational and Structural Database Study"],"dc:type":["Thesis or Dissertation"]},"updated_at":"2026-07-24T05:35:09Z"}