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Full-Text Articles in Physical Sciences and Mathematics
Simulating Hydrogen Bonded Clusters And Zeolite Clusters For Renewable Energy Applications, Qinfang Sun
Simulating Hydrogen Bonded Clusters And Zeolite Clusters For Renewable Energy Applications, Qinfang Sun
Doctoral Dissertations
Our research attention is focused on the development of new fuel cell membrane materials and new zeolites which improve biomass conversion rate to meet the increasing demand of renewable and sustainable energy. We have simulated the dynamics of amphiprotic groups (pyrazole, imidazole, 1,2,3-triazole, 1,2,4-triazole, and tetrazole, acetic acid, formic acid, sulfuric acid, and phosphoric acid) as neat liquids and tethered via linkers to aliphatic backbones, to determine how tethering and varying functional groups affect hydrogen bond networks and reorientation dynamics, both factors thought to influence proton conduction. We used the DL_Poly_2 molecular dynamics code with the GAFF force field to …
Nontraditional Hydrogen Bonding In Asymmetric Lewis Acid Catalysis, Brandon Vernier
Nontraditional Hydrogen Bonding In Asymmetric Lewis Acid Catalysis, Brandon Vernier
Electronic Theses and Dissertations
In the field of asymmetric induction, there is a shift from the synthesis of reaction
specific chiral auxiliaries towards a broader mechanistic approach. Our approach is to
develop a theory of asymmetric catalyst design from first principles. The Diels-Alder
reaction of 2-methacrolein and 1,3-cyclopentadiene in the presence of 15 mole % lmenthoxy
aluminum dichloride, reported by Koga, achieved the (S)-exo-Diels-Alder
cycloadduct with 72% ee (0% ee Endo for acrolein). The dramatic change from 72% to 0%
ee is a significant fact that has been overlooked in practical organic synthesis.
In the first phase of this work, the conformational landscape of …