External electric field will control the selectivity of enzymatic-like bond activations

Sason Shaik, Sam P. De Visser, Devesh Kumar

    Research output: Contribution to journalArticlepeer-review


    Controlling the selectivity of a chemical reaction is a Holy Grail in chemistry. This paper reports theoretical results of unprecedented effects induced by moderately strong electric fields on the selectivity of two competing nonpolar bond activation processes, C-H hydroxylation vs C=C epoxidation, promoted by an active species that is common to heme-enzymes and to metallo-organic catalysts. The molecular system by itself shows no selectivity whatsoever. However, the presence of an electric field induces absolute selectivity that can be controlled at will. Thus, the choice of the orientation and direction of the field vis-a-vis the molecular axes drives the reaction in the direction of complete C-H hydroxylation or complete C=C epoxidation.
    Original languageEnglish
    Pages (from-to)11746-11749
    Number of pages3
    JournalJournal of the American Chemical Society
    Issue number37
    Publication statusPublished - 22 Sept 2004


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