TY - JOUR
T1 - Determination of active sites based on unified analysis of potential energy profile in chemical reaction
T2 - Application to C-H activation of methane by Ti(IV)-imido complex
AU - Nakai, Hiromi
AU - Suzuki, Jun
AU - Kikuchi, Yasuaki
N1 - Funding Information:
Some of the present calculations were performed at the Research Center for Computational Science (RCCS), Okazaki Research Facilities, and National Institutes of Natural Sciences (NINS). This study was supported in part by Nanoscience Program in the Next Generation Super Computing Project of the Ministry of Education, Culture, Sports, Science and Technology, (MEXT), Japan, by a Grant-in-Aid for Scientific Research on Priority Areas ‘Molecular Theory for Real Systems’ ‘KAKENHI 18066016’ from the MEXT, by Global Center Of Excellence (GCOE) ‘Practical Chemical Wisdom’ from the MEXT, and by a project research grant ‘Development of high-performance computational environment for quantum chemical calculation and its assessment’ from the Advanced Research Institute for Science and Engineering (RISE) of Waseda University.
PY - 2008/7/20
Y1 - 2008/7/20
N2 - This study presents a simple and quantitative scheme to determine the active sites in chemical reactions. We first introduce a novel index for characterizing the potential energy profiles in the reactions. Next, the energy density analysis is applied to expand the energy differences of the reactant or the product with respect to the transition state. By setting the threshold for the differences, one can extract the active sites, in which greater energetic changes happen in the reactions. Numerical applications, performed for the C-H activation of methane by a Ti(IV)-imido complex, have confirmed the usefulness of the present scheme.
AB - This study presents a simple and quantitative scheme to determine the active sites in chemical reactions. We first introduce a novel index for characterizing the potential energy profiles in the reactions. Next, the energy density analysis is applied to expand the energy differences of the reactant or the product with respect to the transition state. By setting the threshold for the differences, one can extract the active sites, in which greater energetic changes happen in the reactions. Numerical applications, performed for the C-H activation of methane by a Ti(IV)-imido complex, have confirmed the usefulness of the present scheme.
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U2 - 10.1016/j.cplett.2008.05.081
DO - 10.1016/j.cplett.2008.05.081
M3 - Article
AN - SCOPUS:46849104522
SN - 0009-2614
VL - 460
SP - 347
EP - 351
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 1-3
ER -