文献类型：期刊文献

英文题名：Insight into the effect of cocrystal polymorphism / stoichiomorphism on thermodynamic and photoluminescence properties: a case study

作者：Han, Xianyang[2]; Yin, Yu[2]; Zhu, Fan[2]; Yao, Yichen[2]; Hong, Minghuang[1,2]; Qi, Minghui[1,2]; Zhu, Bin[1,2]; Ren, Guobin[1,2]

机构：[1] Laboratory of Pharmaceutical Crystal Engineering & Technology, Engineering Research Centre of Pharmaceutical Process Chemistry, Ministry of Education, Shanghai Key Laboratory of New Drug Design, East China University of Science and Technology, No. 130 Meilong Road, Shanghai, 200237, China; [2] State Key Laboratory of Bioreactor Engineering, East China University of Science and Technology, No. 130 Meilong Road, Shanghai, 200237, China

年份：2025

外文期刊名：SSRN

收录：EI(收录号：20250397042)

语种：英文

外文关键词：Crystal structure - Fluorescence - Fluorescence spectroscopy - Optical properties - Phase transitions - Photoluminescence - Polymorphism - Single crystals - Thermoanalysis - X ray diffraction

摘要：Cocrystal polymorphism and stoichiomorphism have attracted increasing attention in recent years. In this study, cocrystal polymorphism and stoichiomorphism formed by hesperetin (HES) and 1,2-bis(4-pyridyl)ethane (EBP) in different solvents and feed ratios were explored. Four cocrystal forms with stoichiometric ratios of 1:1 and 2:1 were prepared, and further characterized using single-crystal X-ray diffraction, powder X-ray diffraction, and thermal analysis. A phase transition between Form I and the stoichiomorph Form III was studied under high temperature condition. Suspending experiments were carried out to analyze solution-mediated phase transformation. Further, the relationship between crystal structures and properties of HES-EBP polymorphism and stoichiomorphism was investigated. Significant difference in solubility among stoichiomorphic cocrystals indicated that the metastable Form IV with stoichiometric ratios of 2:1 demonstrated increased solubility and dissolution rate. The difference in optical properties was investigated by the fluorescence spectroscopy, which was resulted from the change of molecular conformation and crystal structures. The π-π stacking interactions within the lattice and HOMO-LUMO analysis were calculated to explain the fluorescence changes. ? 2025, The Authors. All rights reserved.