Abstract
Relatively simple methods of thermochemical estimation have been demonstrated to be powerful tools for the prediction of favorable mechanistic pathways in organic chemistry. The purpose of this chapter is to demonstrate their use in estimating the molecular energetics of metabolic reactions of oxygen with organic substrates. In employing this approach, we demonstrate that it is possible to evaluate the likelihood of postulated pathways through analysis of the possible structures and associated energies of intermediates, transition states, and stable products.
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Greenberg, A. (1995). Exploration of Selected Pathways for Metabolic Oxidative Ring Opening of Benzene Based on Estimates of Molecular Energetics. In: Valentine, J.S., Foote, C.S., Greenberg, A., Liebman, J.F. (eds) Active Oxygen in Biochemistry. Structure Energetics and Reactivity in Chemistry Series (SEARCH series), vol 3. Springer, Dordrecht. https://doi.org/10.1007/978-94-011-0609-2_9
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