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The use of ab initio molecular orbital theory to treat electron-transfer catalysis by metal ions and closely related subjects is described. The theoretical principles involved in “hole-catalysis” (acceleration of a reaction by one-electron oxidation) are first examined using the norbornadiene/quadricyclane radical cation rearrangement as an example. The theoretical techniques necessary to obtain reliable...
Ab initio and density-functional theory (DFT) calculations on the Cu(II)-catalyzed rearrangement of quadricyclane to norbornadiene suggest that reaction proceeds via electron-transfer from the surface/CuSO4 to the hydrocarbon. The mechanisms of direct porphyrin metalation was investigated using density functional theory (DFT) calculations for the gas-phase reactions of the unsubstituted...
Enzymes play a key role in modern pharmaceutical research because they represent targets for the design of new drugs. In addition to the classical approach of inhibiting an enzyme by blocking its binding site with an inhibitor, the level of gene expression is now moving into the focus of interest. An important system for the investigation of mechanisms of transcriptional control is the Tet repressor/...
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