Molecular Modeling of Environmentally Important Processes: Reduction Potentials

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. We describe in detail the data handling,...

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Bibliographic Details
Published in:Journal of chemical education 2004-04, Vol.81 (4), p.596
Main Authors: Truhlar, Donald G, Cramer, Christopher J, Lewis, Anne, Bumpus, John A
Format: Article
Language:English
Subjects:
Chemical reactions
Chemistry
Environment models
Molecular Structure
Molecules
Organic chemistry
Quantum chemistry
Quantum Mechanics
Quantum theory
Science Instruction
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Summary: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. 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.See Correction.
ISSN:0021-9584
1938-1328
DOI:10.1021/ed081p596