Browsing by Author "Shaik, S."

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Determination of spin inversion probability, H-tunneling correction and regioselectivity in the two-state reactivity of nonheme iron(IV)-oxo complexes

Kwon, Y.H.; Mai, B.K.; Lee, Y-M.; Dhuri, S.N.; Mandal, D.; Cho, K-B.; Kim, Y.; Shaik, S.; Nam, W. (Journal of Physical Chemistry Letters. 6(8); 2015; 1472-1476.)

We show by experiments that nonheme FeIVO species react with cyclohexene to yield selective hydrogen atom transfer (HAT) reactions with virtually no C=C epoxidation. Straightforward DFT calculations reveal, however, that ...
Interplay of experiment and theory in elucidating mechanisms of oxidation reactions by a nonheme RuIVO complex

Dhuri, S.N.; Cho, K.-B.; Lee, Y.-M.; Shin, S.Y.; Kim, J.H.; Mandal, D.; Shaik, S.; Nam, W. (Journal of the American Chemical Society. 137(26); 2015; 8623-8632.)

A comprehensive experimental and theoretical study of the reactivity patterns and reaction mechanisms in alkane hydroxylation, olefin epoxidation, cyclohexene oxidation, and sulfoxidation reactions by a mononuclear nonheme ...

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