Hirshfeld Surface Analysis for Investigation of Intermolecular Interaction of Molecular Crystals  

作　　者：Shintaro Suda Atsunobu Tateno Daisuke Nakane Takashiro Akitsu Shintaro Suda;Atsunobu Tateno;Daisuke Nakane;Takashiro Akitsu(Department of Chemistry, Faculty of Science, Tokyo University of Science, Tokyo, Japan)

机构地区：[1]Department of Chemistry, Faculty of Science, Tokyo University of Science, Tokyo, Japan

出　　处：《International Journal of Organic Chemistry》2023年第2期57-85,共29页有机化学国际期刊（英文）

摘　　要：Hirshfeld surface analysis has been widely used in recent years as a means to quantify and visualize various types of intermolecular interactions in molecular crystals. This review article introduces intermolecular interactions discussed with Hirshfeld surface analysis and 2D fingerprint plots. In addition, using CIF files obtained from our previous results, Hirshfeld surface analysis was newly performed, and the resulting 3DHirshfeld surfaces, 2D print plots, molecular structural features, and crystal structure relationships were described. Classification of their intermolecular interactions, statistical discussion focused on crystalline water and perspective on ligand-protein docking are also mentioned.Hirshfeld surface analysis has been widely used in recent years as a means to quantify and visualize various types of intermolecular interactions in molecular crystals. This review article introduces intermolecular interactions discussed with Hirshfeld surface analysis and 2D fingerprint plots. In addition, using CIF files obtained from our previous results, Hirshfeld surface analysis was newly performed, and the resulting 3DHirshfeld surfaces, 2D print plots, molecular structural features, and crystal structure relationships were described. Classification of their intermolecular interactions, statistical discussion focused on crystalline water and perspective on ligand-protein docking are also mentioned.

关 键 词：Chemical Crystallography Cambridge Structure Database CIF Hirshfeld Surface Analysis Schiff Base 

分 类 号：O64[理学—物理化学]