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Stereoselectivity in organometallic catalysis : analysis by means of computational and mathematical chemistry

UNCW Author/Contributor (non-UNCW co-authors, if there are any, appear on document)
Glenn R. Morello (Creator)
Institution
The University of North Carolina Wilmington (UNCW )
Web Site: http://library.uncw.edu/
Advisor
David White

Abstract: Understanding stereoselective binding of chiral organometallic complexes is essential to control the production of a desired stereoisomer. Computational methods are useful predictors of stereoisomers if all conformations that can participate in a reaction are identified. This thesis introduces new strategies for producing and analyzing conformational search data or organometallic complexes, specifically the chirally pure, coordinatively unsaturated [(?5-C5R5)Re(NO)(L)]+ fragment (R=H and Me, L=PPh3 and PMe3), and chiral disophine Rhodium(I) catalyst precursors. A new program, cClus-A, is also introduced to examine conformational clusters of the Rhenium system and for the Rhodium catalyst precursors. cClus-A was tested rigorously on systems containing 2 torsion angles (Rhenium system), and systems that contain 4 torsion angles (Rhodium complexes). Results of the cClus-A show that in both systems more than one conformation exists near the global minimum that can participate in a stereoselective reaction. When compared with literature values of calculated diastereoselectivity, the new techniques put forth in this thesis show exceptional agreement.

Additional Information

Publication
Thesis
A Thesis Submitted to the University of North Carolina at Wilmington in Partial Fulfillment of the Requirement for the Degree of Masters of Science
Language: English
Date: 2009
Keywords
Organometallic compounds--Analysis, Stereoisomers, Chirality
Subjects
Chirality
Stereoisomers
Organometallic compounds -- Analysis