rPM6 Parameters for Manganese and Application to Transition State Search for Oxidation Reactions of Cyclohexene by Manganese(IV)-Oxo Species

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Author(s)

    • Saito Toru
    • Department of Biomedical Information Sciences, Graduate School of Information Sciences, Hiroshima City University
    • Takano Yu
    • Department of Biomedical Information Sciences, Graduate School of Information Sciences, Hiroshima City University

Abstract

<p>We report a fast, easy-to-handle, and accurate semiempirical quantum mechanical method to find a transition state (TS) for Mn-catalyzed oxidation reactions. Following our previous work, the reparameterization of PM6 (rPM6) for Mn is performed based on our training set. The spin-unrestricted calculations with the resultant parameter sets (UrPM6) successfully provide acceptable TS structures similar to the UDFT-optimized geometries at much lower computational cost. Our method will lead to substantial savings of computational time spent in the TS search for transition-metal-containing species.</p>

Journal

  • Chemistry Letters

    Chemistry Letters 46(10), 1567-1569, 2017

    The Chemical Society of Japan

Codes

  • NII Article ID (NAID)
    130006140026
  • Text Lang
    ENG
  • ISSN
    0366-7022
  • Data Source
    J-STAGE 
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