Shigeyoshi Sakaki

Fukui Institute for Fundamental Chemistry, Kyoto University
Research Fellow

Research AreasTheoretical Chemistry, Computational Chemistry
Participating Group (2018-2019)

Theoretical Study of Molecular Property and Reaction Behavior of Transition Metal Complex in Molecular Crystal

Theoretical study, Molecular Crystal, Transition metal Complex, Excitation spectrum, Emission spectrum, Excitated state, Reaction in Crystal
Co-Researcher: Shinji Aono (Fukui Institute for Fundamental Chemistry, Kyoto University, Fukui Fellow)
Co-Researcher: Masayuki Nakagaki (Fukui Institute for Fundamental Chemistry, Kyoto University, Post-Doctoral Fellow)

Research Outline

Chemistry of soft crystal is one of the most challenging research targets in the modern chemistry. In general, infinite system has been theoretically investigated using DFT method with plane wave basis sets under periodic boundary conditions. However, photo absorption and emission of target molecule in soft crystal cannot be investigated by such DFT method with periodic boundary conditions, because not all crystal molecules but one molecule in crystal participates in photo absorption and/or photo emission. Moreover, we need to use hybrid DFT functional at least and post Hartree-Fock method in many cases. Our group has already started to construct QM/MM method which can be applied to molecular crystal.

Basic Idea of Our QM/MM method for Molecular Crystal.

Our purposes of this project are to investigate the photo emission spectrum of Au(I) complex in soft crystal and the change in photo absorption spectrum of Ni(II) complex induced by organic molecule adsorption, using our QM/MM method. We wish to provide theoretical deep insight into these phenomena in soft crystal based on electronic structure theory and theoretical prediction for finding better soft crystals.

QM/MM-Optimized MLCT Excited state of Au(I) Complex in Crystal


Academic papers/reviewed


  1. "Dependence of Absorption and Emission Spectra on Polymorphs of Gold(I) Isocyanide Complexes: Theoretical Study with QM/MM Approach" S. Aono, T. Seki, *H. Ito, *S. Sakaki, J. Phys. Chem. C, 123, 4773-4794 (2019).(領域内共同研究 A02-01 伊藤)
  2. "Theoretical Insight into Gate-Opening Adsorption Mechanism and Sigmoidal Adsorption Isotherm into Porous Coordination Polymer" J. Zheng, S. Kusaka, R. Matsyda, *S. Kitagawa, *S. Sakaki, J. Am. Chem. Soc., 104, 13958-13969 (2018).
  3. "QM/MM Approach to Isomerization of Ruthenium(II) Sulfur Dioxide Complex in Crystal; Comparison with Solution and Gas Phases" S. Aono, *S. Sakaki, J. Phys. Chem. C, 122, 20701-20716 (2018).

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