A. Temesgen, A. Sapronov, A. S. Kubasov, Alexander S. Novikov, Tuan Anh Le, A. Tskhovrebov
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引用次数: 0
摘要
2-pyridylselenyl chloride 与异丁腈反应生成了相应的阳离子吡啶融合 1,2,4-selenodiazole 即 3-(propan-2-yl)-1,2,4-[1,2,4]硒二唑并[4,5-a]吡啶-4-鎓氯化物 C9H11N2Se+-Cl-，收率高达 89%。通过在 100 K 温度下进行单晶 X 射线分析，确定了该化合物的结构具有单斜（P21/c）对称性，并揭示了 Se...Cl-...H-Cl 的二叉查耳根氢键的存在，这些非共价接触通过 DFT 计算进行了分析，随后对电子密度分布进行了拓扑分析（wB97XD/6-311++G** 理论水平）。
Synthesis and crystal structure of the adduct between 2-pyridylselenyl chloride and isobutyronitrile
The reaction between 2-pyridylselenenyl chloride and isobutyronitrile results in the formation of the corresponding cationic pyridinium-fused 1,2,4-selenodiazole, namely, 3-(propan-2-yl)-1,2,4-[1,2,4]selenadiazolo[4,5-a]pyridin-4-ylium chloride, C9H11N2Se+·Cl−, in high yield (89%). The structure of the compound, established by means of single-crystal X-ray analysis at 100 K, has monoclinic (P21/c) symmetry and revealed the presence of bifurcated chalcogen-hydrogen bonding Se...Cl−...H—Cl, and these non-covalent contacts were analysed by DFT calculations followed by a topological analysis of the electron-density distribution (wB97XD/6-311++G** level of theory).
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