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Date of Award
Restricted Thesis: Campus only access
Bachelor of Science
Dr. Carol Parish
Dr. Kelling Donald
Oligomeric models of silanes, siloxanes and siloxazanes with seven repeat units consisting of 4-, 6-, or 8-membered rings were designed and their conformations in chloroform were explored. The Low Mode-Monte Carlo conformational method was used to explore oligomeric flexibility on the OPLS-2005/GBSA(CHCl3) potential energy surface to obtain a set of low energy structures for each oligomer. These structures were then optimized using B3LYP/6-31G*/SCRF-PBF(CHCl3) calculations. The results indicate complex conformational dynamics with mostly non-planar, curved structures. Electron delocalization from the lone pair on N or O into d orbitals on Si was not observed.
Cazimoglu, Idil, "Conformational analysis of oligomeric models of siloxane, silazan and siloxazane ladder polymers" (2014). Honors Theses. 868.