Theoretical Studies for Large Tunneling and the Hydrogen-Transfer Mechanism in the C[BOND]H Activation of CH3CN by a Di(μ-oxo)diiron(IV) Complex: A Model for Intermediate Q in Soluble Methane Monooxygenase

Authors

  • Binh Khanh Mai,

    1. Department of Applied Chemistry, Kyung Hee University, 1 Seochun-Dong, Giheung-Gu, Yongin-Si, Gyeonggi-Do, 446-701 (Korea), Fax: (+82) 31-203-5773
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  • Prof. Yongho Kim

    Corresponding author
    1. Department of Applied Chemistry, Kyung Hee University, 1 Seochun-Dong, Giheung-Gu, Yongin-Si, Gyeonggi-Do, 446-701 (Korea), Fax: (+82) 31-203-5773
    • Department of Applied Chemistry, Kyung Hee University, 1 Seochun-Dong, Giheung-Gu, Yongin-Si, Gyeonggi-Do, 446-701 (Korea), Fax: (+82) 31-203-5773
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Abstract

original image

Tracking the transfer: The potential-energy surface along the intrinsic reaction coordinate was constructed to study the detailed mechanism of hydrogen transfer in the C[BOND]H activation of CH3CN by a di(μ-oxo)diiron(IV) complex (see figure). The diiron core structure is distorted significantly before the actual hydrogen transfer, and the reduction of FeIV to FeIII occurs gradually with the hydrogen transfer.

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