Institute of Multidisciplinary Research for Advanced Materials, Tohoku University


LAST UPDATE 2017/02/26

  • 研究者氏名
    Researcher Name

    松本高利 Takatoshi MATSUMOTO
    助教 Assistant Professor
  • 所属
    Professional Affiliation

    Institute of Multidisciplinary Research for Advanced Materials, Tohoku University

  • 研究キーワード
    Research Keywords

    In silico スクリーニング
    Computational Chemistry
    Reaction analysis
    In silico screening
Research Subject
In silico による高感度・高選択的な機能性試薬の設計開発
Design and development of high sensitive and selective functional reagent in silico

研究の背景 Background


More high sensitive and selective reactions and/or functional reagents are required strongly because detection of infinitesimal elements in biological objects or environment depends on reactions and/or reagents themselves. Realizing the used reactions in detail and restructuring the reactive environment has the key to detect infinitesimal element.

研究の目標 Outcome


The main objective of the research is to design the high sensitive and selective functional reagents and to reconstruct the reactive environment from analytical evaluation using various simulations and/or in silico screening. The obtained new knowledge is applied to put into practical use of new reactions and/or functional reagents.

研究図Research Figure

Fig.1. Overall sequence of the reaction of the TiO(TPyP) complex 1 with hydrogen peroxide involving photo-excitation processes under aqueous acidic conditions. Fig.2. The potential energy when H2O (4) and H3O+ (5) approach the protonated TiO(TPyP) complex 3. Fig.3. UV-Vis spectra calculated for photoactive species 4 and 5.

文献 / Publications

Analytical Methods, 4, 4298-4294 (2012)., Analytical Methods, 3, 328-333 (2011), Applied Spectroscopy, 63, 579-584 (2009), Analytical Sciences, 24, 401-404 (2008).