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Petillo, Peter A. Janicki, Slawomir Zbigniew 2015-09-25T22:14:25Z 2015-09-25T22:14:25Z 10000-01-01 1998 1998 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. Made available in DSpace on 2015-09-25T22:14:25Z (GMT). No. of bitstreams: 2 license.txt: 4848 bytes, checksum: 96035ab3f5e1c23cc7138a224ce498bd (MD5) 9912281.pdf: 14018829 bytes, checksum: d7e3a4c125d0b6db1095d694f4390398 (MD5) Previous issue date: 1998 Embargo set by: Seth Robbins for item 85705 Lift date: Forever Reason: Restricted to the U of I community idenfinitely during batch ingest of legacy ETDs Restricted to the U of I community idenfinitely during batch ingest of legacy ETDs U of I Only 378 p. Thesis (Ph.D.)--University of Illinois at Urbana-Champaign, 1998. http://hdl.handle.net/2142/84424 (MiAaPQ)AAI9912281 eng Chemistry, Physical (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 text Chemistry Chemistry University of Illinois at Urbana-Champaign Dissertation Ph.D.