Molecular Modeling of Environmentally Important Processes: Reduction Potentials

Lewis, A.; Bumpus, J. A.; Truhlar, D. G.; Cramer, C. J.
J. Chem. Ed. 2004, 81, 596.

Instructional interest at the undergraduate and graduate levels in computational quantum chemistry and molecular modeling as it applies to environmentally important processes is increasing. This is a reflection of the research interest in this emerging area. Herein we describe in detail the data handling, construction of thermodynamic cycles, and resolution of standard-state conventions required to compare theoretically predicted and experimentally measured one- and two-electron reduction potentials. This is achieved within the context of specific examples that would be useful for instructional purposes. In particular, the reduction potentials of the insecticide DDT and the structurally similar miticide dicofol are predicted. Discussion of the applicability of different computational models to different aspects of the modeling is provided.

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