月別: 2024年6月

[Published online Journal of Computer Chemistry, Japan Vol.23, 33-36, by J-STAGE]
<Title:> ポテンシャルエネルギー曲面の新記述子:反応経路地図のパーシステント・ホモロジー
<Author(s):> 村山　武来, 小林　正人, 青木　雅允, 石橋　卓, 齋藤　琢弥, 中村　壮伸, 寺本　央, 武次　徹也
<Corresponding author E-Mill:> k-masato(at)sci.hokudai.ac.jp
<Abstract:> A reaction route map (RRM), which is a collection of elementary reaction pathways, contracts the potential energy surface (PES) with 3N – 6 variables (N: the number of atoms) into a weighted graph representation. Although the automated construction of RRMs has greatly contributed to the accurate understanding of chemical reaction mechanisms, only a small fraction of networks with low activation energies are relevant to actual chemical reactions, and thus studies focusing on the entire RRM have not been conducted. In this letter, we summarize our recent approach to applying the persistent homology (PH) analysis to the graph structure of an RRM.
<Keywords:> Keywords Potential energy surface, Reaction route map, Persistent homology
<URL:> https://www.jstage.jst.go.jp/article/jccj/23/1/23_2024-0007/_article/-char/ja/

[Published online Journal of Computer Chemistry, Japan Vol.23, 37-39, by J-STAGE]
<Title:> Oxaza[7]dehydrohelicene誘導体における円偏光二色性と円偏光発光に関する理論的研究
<Author(s):> 藤原　正也, 藤波　美起登, Salem　Mohamed S. H., 滝澤　忍, 中井　浩巳
<Corresponding author E-Mill:> nakai(at)waseda.jp
<Abstract:> Circularly polarized luminescence (CPL) materials have the potential for application in advanced optical devices. Oxaza[7]dehydrohelicene is a helicene-like organic molecule exhibiting CPL property for which an efficient synthesis method has been established. Although the correlation between circular dichroism (CD) and CPL for helicene systems is known and utilized for the screening of CPL materials, it is unclear whether the correlation exists for oxaza[7]dehydrohelicene derivatives. In this study, we conducted a comprehensive calculation of CD and CPL for up to three-substituted oxaza[7]dehydrohelicene derivatives. Numerical results demonstrated that the correlation between CD and CPL decreases as the molecule becomes more complex. The changes in the orbital distribution of S₀ and S₁ optimized structures lead to the gap between CD and CPL.
<Keywords:> キーワード Circularly polarized luminescence, Molecular design, Excited-state calculation, Density functional theory
<URL:> https://www.jstage.jst.go.jp/article/jccj/23/1/23_2024-0009/_article/-char/ja/