(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

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.

Name thesis:degree_name

Ph.D.

Level thesis:degree_level

Dissertation

Discipline thesis:degree_discipline

Chemistry

Grantor

University of Illinois at Urbana-Champaign

Year dc:date

2015

Author dc:creator

• Janicki, Slawomir Zbigniew

Contributors dc:contributor

• Petillo, Peter A.

• Chemistry, Physical

Language dc:language

eng

Identifier

(MiAaPQ)AAI9912281

OAI identifier oai:identifier

oai:www.ideals.illinois.edu:2142/84424