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Theoretical study on the mechanism of double proton transfer in porphycene by path-integral molecular dynamics simulations

経路積分シミュレーションによるポルフィセンの二重プロトン移動の理論的研究

吉川 武宏*; 菅原 修一*; 高柳 敏幸*; 志賀 基之; 立川 仁典*

Yoshikawa, Takehiro*; Sugawara, Shuichi*; Takayanagi, Toshiyuki*; Shiga, Motoyuki; Tachikawa, Masanori*

全次元の経路積分分子動力学シミュレーションにより、ポルフィセンのプロトン移動による互変異性化が協奏的か逐次的かを調べた。その結果、二重プロトン移動は二次の鞍点構造を経る協奏的反応経路を通りやすいが、温度が高くなるにつれ、逐次的な機構の寄与が増すことがわかった。核の量子効果がプロトン移動メカニズムを決めるのに重要な役割を果たしている。

Full-dimensional path-integral molecular dynamics simulations were performed to determine whether the double proton transfer tautomerization of porphycene is a concerted or a stepwise process. It was found that double proton transfer occurs dominantly through the concerted pathway via the second-order saddle point structure and that contribution of the stepwise mechanism increases with a temperature increase. Nuclear quantum effects play essential roles in determining the proton transfer mechanism.

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パーセンタイル:30.64

分野:Chemistry, Physical

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