Development of Crystal Potential of Metal Complex and Mechanism Analysis of Polymorphic Transition Phenomena
Co-Researcher: Shigeaki Obata (Conflex Corporation, Researcher)
Co-Researcher: Shinji Hamada(Toyohashi University of Technology, Researcher)
Research Outline
“Softcrystal” is a new materials whose a “hard” crystal structure easily changes to another one by specific low energy stimulation at room temperature, and the creation of innovative material functions that have never existed is expected by controlling its metastable states and their crystal polymorphic transitions. In this research, to build the theory for the formation mechanism and the transition phenomenon of this novel “soft crystal”, our research group develops the innovation technologies as follows:
(1) Construction of a crystal force field potential capable of precisely and promptly evaluating the molecular crystal structure formed by organometallic complexes.
(2) Development of an efficient crystal polymorphism search method that can find many meta-stable polymorphic states which is not observed experimentally but is plausible existence.
(3) Computational chemistry approaches for giving theoretical investigations of crystal phase transition phenomenon of “softcrystal” based on the meta-stable polymorphic states found and their transition dynamics simulation.
Representative Achievements
- Report on the sixth blind test of organic crystal structure prediction methods,
Reilly, A. M.; Cooper, R. I.; Adjiman, C. S.; Bhattacharya, S.; Boese, A. D.; Brandenburg, J. G.; Bygrave, P. J.; Bylsma, R.; Campbell, J. E.; Car, R.; Case, D. H.; Chadha, R.; Cole, J. C.; Cosburn, K.; Cuppen, H. M.; Curtis, F.; Day, G. M.; DiStasio Jr, R. A.; Dzyabchenko, A.; van Eijck, B. P.; Elking, D. M.; van den Ende, J. A.; Facelli, J. C.; Ferraro, M. B.; Fusti-Molnar, L.; Gatsiou, C.-A.; Gee, T. S.; de Gelder, R.; Ghiringhelli, L. M.; Goto, H.; Grimme, S.; Guo, R.; Hofmann, D. W. M.; Hoja, J.; Hylton, R. K.; Iuzzolino, L.; Jankiewicz, W.; de Jong, D. T.; Kendrick, J.; de Klerk, N. J. J.; Ko, H.-Y.; Kuleshova, L. N.; Li, X.; Lohani, S.; Leusen, F. J. J.; Lund, A. M.; Lv, J.; Ma, Y.; Marom, N.; Masunov, A. E.; McCabe, P.; McMahon, D. P.; Meekes, H.; Metz, M. P.; Misquitta, A. J.; Mohamed, S.; Monserrat, B.; Needs, R. J.; Neumann, M. A.; Nyman, J.; Obata, S.; Oberhofer, H.; Oganov, A. R.; Orendt, A. M.; Pagola, G. I.; Pantelides, C. C.; Pickard, C. J.; Podeszwa, R.; Price, L. S.; Price, S. L.; Pulido, A.; Read, M. G.; Reuter, K.; Schneider, E.; Schober, C.; Shields, G. P.; Singh, P.; Sugden, I. J.; Szalewicz, K.; Taylor, C. R.; Tkatchenko, A.; Tuckerman, M. E.; Vacarro, F.; Vasileiadis, M.; Vazquez-Mayagoitia, A.; Vogt, L.; Wang, Y.; Watson, R. E.; de Wijs, G. A.; Yang, J.; Zhu, Q.; Groom, C. R.,
Acta Crystallographica Section B 2016, 72 (4), 439-459.
DOI: 10.1107/S2052520616007447 - High-Speed Prediction of Crystal Structures for Organic Molecules,
S. Obata, H, Goto, AIP Conference Proceedings 2015, 1649, 130-134.
DOI: 10.1063/1.4913557 - 結晶計算法によるアスピリン結晶の配座多形解析,
S. Obata, H, Goto, J. Comput. Chem., Jpn 2008, 7 (4), 151-164.
DOI: 10.2477/jccj.H2016
Publications
Academic papers/reviewed
- "Computational Chemical Analysis of Ru(II)-Pheox Catalyzed Highly Enantioselective Intramolecular Cyclopropanation Reactions" Y. Nakagawa, N. Nakayama, H. Goto, I. Fujisawa, S. Chanthamath, K. Shibatomi, S. Iwasa, Chirality, 2019, 31, 54-61.DOI: 10.1002/chir.23033
- "Soft Crystal Force Field for Reproducing the Crystal Structures of Gold Isocyanide Complexes" N. Nakayama, S. Obata, H. Goto, T. Seki, H. Ito, J. Comput. Chem., Jpn., 2018, 17, 155-157.
- "Ligand Exchange Reaction on a Ru(II)–Pheox Complex as a Mechanistic Study of Catalytic Reactions" Y. Nakagawa, Y. Imokawa, I. Fujisawa, N. Nakayama, H. Goto, S. Chanthamath, K. Shibatomi, S. Iwasa, ACS Omega, 2018, 3, 11286-11289.
Attend international conferences and overseas dispatch
- "Theoretical design of functional molecular crystals; a case of organic semiconductors" H. Goto, S. Obata, N. Niitsu, H. Ishii, N. Kobayashi, K. Hirose, T. Okamoto, J. Takeya (Invited), the 3rd EMN Meeting on Computation and Theory (Dubai, UAE, Nov. 6-9, 2017)