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Quantum-Chemical Investigation of Epoxidic Compounds Transformation. Application for In Vitro and In Vivo Processes Modeling

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Application of Computational Techniques in Pharmacy and Medicine

Part of the book series: Challenges and Advances in Computational Chemistry and Physics ((COCH,volume 17))

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Abstract

Transformation of epoxides is a key step for numerous processes important both for synthetic organic chemistry and biochemistry. Since experimental methods are restricted by the fixation of source compounds, intermediates and products of reactions, quantum chemical calculations serve as the only direct approach for prediction of the structure and energy of transition states thus clarifying detailed mechanisms of chemical reactions. This chapter summarizes results of quantum chemical investigation of epoxides transformation mechanisms in alkaline, neutral and acidic environments. Special attention has been paid to stereo- and regiochemistry of the processes, influence of solvation effects and nature of catalytic action of mono- and bidentate acids.

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  1. Department of Organic Chemistry, Oles Honchar Dnipropetrovsk National University, 49010, Dnipropetrovsk, Ukrain

    Sergiy Okovytyy

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  1. Sergiy Okovytyy
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Correspondence to Sergiy Okovytyy .

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Editors and Affiliations

  1. Department of Molecular Biophysics, Laboratory of Computational Structural Biology, Kiev, Ukraine

    Leonid Gorb

  2. Department of Molecular Structure and Chemoinformatics, A.V. Bogatsky Physical-Chemical Institute, National Academy of Sciences of Ukraine, Odessa, Ukraine

    Victor Kuz'min

  3. Department of Chemical Biology and Medicinal Chemistry, University of North Carolina, Laboratory for Molecular Modeling, Chapel Hill, North Carolina, USA

    Eugene Muratov

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Okovytyy, S. (2014). Quantum-Chemical Investigation of Epoxidic Compounds Transformation. Application for In Vitro and In Vivo Processes Modeling. In: Gorb, L., Kuz'min, V., Muratov, E. (eds) Application of Computational Techniques in Pharmacy and Medicine. Challenges and Advances in Computational Chemistry and Physics, vol 17. Springer, Dordrecht. https://doi.org/10.1007/978-94-017-9257-8_10

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