Research
The abundance of matter around us is diverse and looks very different. However, behind them all there are atoms and molecules in common, and if we understand their behaviour, we may be able to understand the mechanisms of matter and create new materials.
Our research aims to ‘visualize the invisible world of atoms and molecules that govern matter and to understand material phenomena from a microscopic viewpoint’, using computational chemistry methods such as quantum chemical calculations and molecular dynamics calculations as a background.
Research topic：olefin polymerization reaction with organometallic complex
Polymerization reactions with organometallic complexes as catalyst are widely used to produce polyolefins such as polyethylene and polypropylene, which constitute the wide variety of products around us. In such reactions, the structure and physical properties of polymers are controlled through the structural design of the complexes, but the microscopic mechanism which controls the polymerization reaction is still not fully understood. In this study, therefore, we have focused on (pyridylamido)Hf(IV) complex, known as highly active olefin polymerization catalysts, and studied the mechanism of its catalysis from a microscopic viewpoint by using quantum chemical calculations, molecular dynamics calculations, the Red Moon method for handling complex chemical reaction systems, chemical kinetics. To date, we have:
revealed the mechanism of monomer coordination during the activation[1]
revealed the role of the counteranion of the active species in the polymerization reaction[2]
realized the all-atom simulation of polymerization reactions[3]
elucidated the dynamics of structural changes of the active species on a real-time scale during polymerization reaction[4]
Fig. snapshots of the ethylene insertion reaction simulated by the all-atom polymerization reaction[3].
(a) a monomeric ethylene molecule (green stick) is coordinating to the active site (orange sphere), (b) the ethylene is inserted into the ethylene oligomer (yellow zigzag stick)
Related publications：
[1] K. Matsumoto, S. K. Sankaran, M. Takayanagi, N. Koga, and M. Nagaoka,Organometallics, 2016, 35, 4099-4105. (https://doi.org/10.1021/acs.organomet.6b00804)
[2] K. Matsumoto, M. Takayanagi, S. K. Sankaran, N. Koga, and M. Nagaoka, Organometallics, 2018, 37, 343-349. (https://doi.org/10.1021/acs.organomet.7b00767)
[3] K. Matsumoto, M. Takayanagi, Y. Suzuki, N. Koga, and Masataka Nagaoka, J. Comp. Chem. 2019, 40, 421-429. (https://doi.org/10.1002/jcc.25707)
[4]N. Misawa, K. Matsumoto, Y. Suzuki, S. Saha, N. Koga, and M. Nagaoka, J. Phys. Chem. B, 2023, 127, 1209-1218.(https://doi.org/10.1021/acs.jpcb.2c07296)
We are challenging new research topics. If interested, please contact Matsumoto.