{"id":{"repo_id":"uiuc","oai_identifier":"oai:www.ideals.illinois.edu:2142/84424"},"canonical_url":"https://search.dev.ndltd.org/etd/uiuc/oai:www.ideals.illinois.edu:2142/84424","repository":{"repo_id":"uiuc","name":"University of Illinois - Urbana-Champaign","base_url":"https://www.ideals.illinois.edu/oai-pmh"},"display":{"title":"(1) Artificial Synovial Fluid and Cartilage. (2) Non-Manumitative GD3+ Hosts as MRI Contrast Agents. (3) Five-Member Heterocycles as Switchable Ferromagnetic Coupling Units. (4) Liquid Crystal Opto-Optical Switch: Non-Destructive Information Retrieval Based on a Photochromic Fulgide as Trigger","abstract":"Chapter III describes a series of 1,3-, 2,5-, and 2,4-dimethylene five-member heterocycles as new ferromagnetic coupling units. Full geometry optimization of structures with heteroatoms ranging from Be to O and from Mg to S at the CASSCF level with energy calculation at the MCQPDT2 level allowed for the discovery of four triplet ground state 2,5-dimethylene heterocycles. The series of 2,4-dimethylene heterocycles yields a family of acid-base driven magnetic switches in which the ground state multiplicity can be changed with protonation, a previously unknown phenomenon. Analysis of the wavefunction revealed that these seemingly disparate groups belong to one superfamily and their properties can be described by a single relationship. The energetic limits of the singlet and triplet preference are found to be -55 kcal/mol and 13 kcal/mol.","abstract_html":"Chapter III describes a series of 1,3-, 2,5-, and 2,4-dimethylene five-member heterocycles as new ferromagnetic coupling units. Full geometry optimization of structures with heteroatoms ranging from Be to O and from Mg to S at the CASSCF level with energy calculation at the MCQPDT2 level allowed for the discovery of four triplet ground state 2,5-dimethylene heterocycles. The series of 2,4-dimethylene heterocycles yields a family of acid-base driven magnetic switches in which the ground state multiplicity can be changed with protonation, a previously unknown phenomenon. Analysis of the wavefunction revealed that these seemingly disparate groups belong to one superfamily and their properties can be described by a single relationship. The energetic limits of the singlet and triplet preference are found to be -55 kcal/mol and 13 kcal/mol.","abstract_has_math":false,"creators":["Janicki, Slawomir Zbigniew"],"institution":"University of Illinois at Urbana-Champaign","degree_name":"Ph.D.","degree_level":"Dissertation","degree_discipline":"Chemistry","degree_department":null,"school":null,"contributors":["Petillo, Peter A."],"advisors":[],"committee_chairs":[],"committee_members":[],"year":2015,"date_issued":"2015-09-25T22:14:25Z","date_published":"2015-09-25T22:14:25Z","updated_at":"2026-07-22T22:26:23Z","subjects":["Chemistry, Physical"],"languages":["eng"],"rights":[],"rights_urls":[],"identifier_entries":[{"key":"dc:identifier","label":"Identifier","values":["(MiAaPQ)AAI9912281"],"render_values":[{"text":"(MiAaPQ)AAI9912281","href":null,"code":true}]}]},"links":{"outbound_url":"http://hdl.handle.net/2142/84424","outbound_label":"Handle","outbound_source":"dc:identifier"},"metadata_groups":[{"id":"people","label":"People","entries":[{"key":"dc:contributor","label":"Contributor","values":["Petillo, Peter A."]},{"key":"dc:creator","label":"Author","values":["Janicki, Slawomir Zbigniew"]}]},{"id":"academic_context","label":"Academic Context","entries":[{"key":"dc:date","label":"Dc Date","values":["2015-09-25T22:14:25Z","10000-01-01","1998"]},{"key":"dc:type","label":"Dc Type","values":["text"]},{"key":"thesis:degree_discipline","label":"Discipline","values":["Chemistry"]},{"key":"thesis:degree_level","label":"Degree Level","values":["Dissertation"]},{"key":"thesis:degree_name","label":"Degree Name","values":["Ph.D."]},{"key":"thesis:institution_name","label":"Thesis Institution Name","values":["University of Illinois at Urbana-Champaign"]}]},{"id":"subjects_keywords","label":"Subjects and Keywords","entries":[{"key":"dc:subject","label":"Dc Subject","values":["Chemistry, Physical"]}]},{"id":"language_rights","label":"Language and Rights","entries":[{"key":"dc:language","label":"Dc Language","values":["eng"]}]},{"id":"identifiers","label":"Identifiers","entries":[{"key":"dc:identifier","label":"Identifier","values":["http://hdl.handle.net/2142/84424","(MiAaPQ)AAI9912281"]}]},{"id":"additional","label":"Additional Metadata","entries":[{"key":"dc:description","label":"Description","values":["Chapter III describes a series of 1,3-, 2,5-, and 2,4-dimethylene five-member heterocycles as new ferromagnetic coupling units. 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(4) Liquid Crystal Opto-Optical Switch: Non-Destructive Information Retrieval Based on a Photochromic Fulgide as Trigger"]}]}],"canonical_facts":{"dc:contributor":["Petillo, Peter A."],"dc:creator":["Janicki, Slawomir Zbigniew"],"dc:date":["2015-09-25T22:14:25Z","10000-01-01","1998"],"dc:description":["Chapter III describes a series of 1,3-, 2,5-, and 2,4-dimethylene five-member heterocycles as new ferromagnetic coupling units. Full geometry optimization of structures with heteroatoms ranging from Be to O and from Mg to S at the CASSCF level with energy calculation at the MCQPDT2 level allowed for the discovery of four triplet ground state 2,5-dimethylene heterocycles. The series of 2,4-dimethylene heterocycles yields a family of acid-base driven magnetic switches in which the ground state multiplicity can be changed with protonation, a previously unknown phenomenon. 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