Metals in Chemistry and Biology: Computational Chemistry Studies
Description:
Numerous enzymatic reactions are controlled by the chemistry of metallic ions. This dissertation investigates the electronic properties of three transition metal (copper, chromium, and nickel) complexes and describes modeling studies performed on glutathione synthetase. (1) Copper nitrene complexes were computationally characterized, as these complexes have yet to be experimentally isolated. (2) Multireference calculations were carried out on a symmetric C2v chromium dimer derived from the crys…
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Date:
May 2007
Creator:
Dinescu, Adriana
Partner:
UNT Libraries