π-π 非共价相互作用涉及 1,2,4-和 1,3,4-恶二唑系统：综合实验、理论和数据库研究。
π-π Noncovalent Interaction Involving 1,2,4- and 1,3,4-Oxadiazole Systems: The Combined Experimental, Theoretical, and Database Study.
机构信息
Institute of Chemistry, Saint Petersburg State University, 7/9 Universitetskaya Nab., 199034 Saint Petersburg, Russia.
Pharmaceutical Technology Transfer Centre, Yaroslavl State Pedagogical University Named after K.D. Ushinsky, 108 Respublikanskaya St., 150000 Yaroslavl, Russia.
出版信息
Molecules. 2021 Sep 18;26(18):5672. doi: 10.3390/molecules26185672.
A series of -pyridyl ureas bearing 1,2,4- (, , and ) and 1,3,4-oxadiazole moiety (, , ) was prepared and characterized by HRMS, H and C NMR spectroscopy, as well as X-ray diffraction. The inspection of the crystal structures of (-), and the Hirshfeld surface analysis made possible the recognition of the (oxadiazole)···(pyridine) and (oxadiazole)···(oxadiazole) interactions. The presence of these interactions was confirmed theoretically by DFT calculations, including NCI analysis for experimentally determined crystal structures as well as QTAIM analysis for optimized equilibrium structures. The preformed database survey allowed the verification of additional examples of relevant (oxadiazole)···π interactions both in Cambridge Structural Database and in Protein Data Bank, including the cocrystal of commercial anti-HIV drug Raltegravir.
一系列含有 1,2,4-（三嗪基）、1,3,4-恶二唑部分的 - 吡啶基脲（、、）被制备并通过高分辨质谱、H 和 C NMR 光谱以及 X 射线衍射进行了表征。（-）的晶体结构的检查和 Hirshfeld 表面分析使得能够识别（恶二唑）···（吡啶）和（恶二唑）···（恶二唑）相互作用。这些相互作用的存在通过包括对实验确定的晶体结构进行 NCI 分析以及对优化平衡结构进行 QTAIM 分析的 DFT 计算得到了理论上的证实。预先建立的数据库调查允许在剑桥结构数据库和蛋白质数据库中验证更多相关（恶二唑）···π 相互作用的实例，包括商业抗 HIV 药物雷特格韦的共晶。
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