[Published online Journal of Computer Chemistry, Japan Vol.24, 72-73, by J-STAGE]
<Title:> PIMD法によるBiuretおよびBiguanideの分子内水素結合構造に対する原子核量子効果の解析
<Author(s):> 西川 琴美, 田中 輝, 桑畑 和明, 立川 仁典, 宇田川 太郎
<Corresponding author E-Mill:> udagawa.taro.f1(at)f.gifu-u.ac.jp
<Abstract:> We focus on the specific features of biuret and biguanide, which adopt a six-membered ring structure via intramolecular hydrogen bonds. The proton donor and acceptor atoms differ between the two molecules, leading to distinct energy barrier heights for proton transfer. To investigate the relationship between proton transfer and the π-electron delocalization within the six-membered ring framework, we performed path integral molecular dynamics (PIMD) simulations. The results show that the π-electrons in the framework are delocalized regardless of the ease of intramolecular proton transfer.
<Keywords:> Keywords Path integral molecular dynamics, Nuclear quantum effects, Intramolecular proton transfer
<URL:> https://www.jstage.jst.go.jp/article/jccj/24/3/24_2025-0011/_article/-char/ja/
<Title:> PIMD法によるBiuretおよびBiguanideの分子内水素結合構造に対する原子核量子効果の解析
<Author(s):> 西川 琴美, 田中 輝, 桑畑 和明, 立川 仁典, 宇田川 太郎
<Corresponding author E-Mill:> udagawa.taro.f1(at)f.gifu-u.ac.jp
<Abstract:> We focus on the specific features of biuret and biguanide, which adopt a six-membered ring structure via intramolecular hydrogen bonds. The proton donor and acceptor atoms differ between the two molecules, leading to distinct energy barrier heights for proton transfer. To investigate the relationship between proton transfer and the π-electron delocalization within the six-membered ring framework, we performed path integral molecular dynamics (PIMD) simulations. The results show that the π-electrons in the framework are delocalized regardless of the ease of intramolecular proton transfer.
<Keywords:> Keywords Path integral molecular dynamics, Nuclear quantum effects, Intramolecular proton transfer
<URL:> https://www.jstage.jst.go.jp/article/jccj/24/3/24_2025-0011/_article/-char/ja/
