Ikemoto Koki, Akiyoshi Misato, Mio Tatsuru, Nishioka Kaito, Sato Sota, Isobe Hiroyuki
Department of Chemistry, The University of Tokyo, Hongo 7-3-1, Bunkyo-ku, Tokyo, 113-0033, Japan.
Present address: Department of Applied Chemistry, The University of Tokyo, Hongo, Bunkyo-ku, Tokyo, 113-8656, Japan.
Angew Chem Int Ed Engl. 2022 Jul 25;61(30):e202204035. doi: 10.1002/anie.202204035. Epub 2022 Jun 9.
A saddle-shaped nanocarbon molecule was synthesized, which revealed the existence of negative Gauss curvatures on a >3-nm molecular structure possessing 192 π-electrons. The synthesis was facilitated by a protocol developed with Design-of-Experiments optimizations and machine-learning predictions, and spectroscopy and crystallography were used to reveal the saddle-shaped structure of the molecule. Solution-phase analyses showed the presence of dimeric assembly, and crystallographic analyses revealed the stacked dimeric structures. The stacked crystal structure was scrutinized by various methods, including Gauss curvatures derived from the discrete surface theory of geometry, to reveal the important role of the molecular Gauss curvature in dimeric assembly.
合成了一种鞍形纳米碳分子，该分子在具有192个π电子的大于3纳米的分子结构上显示出负高斯曲率的存在。通过利用实验设计优化和机器学习预测开发的方案促进了合成，并使用光谱学和晶体学来揭示分子的鞍形结构。溶液相分析表明存在二聚体组装，晶体学分析揭示了堆叠的二聚体结构。通过各种方法仔细研究了堆叠晶体结构，包括源自离散表面几何理论的高斯曲率，以揭示分子高斯曲率在二聚体组装中的重要作用。
