| 2,2-双(4-氯-2-氟苄基)丙二酸二乙酯的晶体结构和密度泛函理论研究 |
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| 引用本文： | 任倩,刘叶,高婷,周志旭,赵春深,柴慧芳. 2,2-双(4-氯-2-氟苄基)丙二酸二乙酯的晶体结构和密度泛函理论研究[J]. 人工晶体学报, 2021, 50(2): 338-344 |
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| 作者姓名： | 任倩 刘叶 高婷 周志旭 赵春深 柴慧芳 |
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| 作者单位： | 贵州大学药学院,贵阳 550025;贵州省合成药物工程实验室,贵阳 550025;贵州中医药大学药学院,贵阳 550025 |
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| 基金项目： | 贵州省科技计划(黔科合SY字1049,黔科合基础1Y393,黔科合平台人才5781);贵州中医药大学2018年度学术新苗培养及创新探索专项项目培育项目计划(黔科合平台人才5766号-14) |
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| 摘 要： | 标题化合物是一个重要的精细化工中间体,可用于制备嘧啶类、吡唑类等产品.本文利用红外光谱(IR)、质谱(MS)、核磁共振氢谱(1 H NMR)、核磁共振碳谱(13 C NMR)和X-射线单晶衍射对此化合物进行了表征,并在B3LYP/6-311G(d,p)模式下使用密度泛函理论(DFT)计算了此化合物的最稳定晶体结构以及最...
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| 关 键 词： | 2 2-双(4-氯-2-氟苄基)丙二酸二乙酯 丙二酸二乙酯 有机合成中间体 X-射线单晶衍射 密度泛函理论 |
| 收稿时间： | 2020-10-26 |
Crystal Structure and Density Functional Theory of 2,2-Bis(4-Chloro-2-Fluorobenzyl) Diethyl Malonate |
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| REN Qian,LIU Ye,GAO Ting,ZHOU Zhixu,ZHAO Chunshen,CHAI Huifang. Crystal Structure and Density Functional Theory of 2,2-Bis(4-Chloro-2-Fluorobenzyl) Diethyl Malonate[J]. Journal of Synthetic Crystals, 2021, 50(2): 338-344 |
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| Authors: | REN Qian LIU Ye GAO Ting ZHOU Zhixu ZHAO Chunshen CHAI Huifang |
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| Affiliation: | 1.School of Pharmaceutical Sciences, Guizhou University, Guiyang 550025, China; 2.Guizhou Engineering Laboratory for Synthetic Drugs, Guiyang 550025, China; 3.College of Pharmacy, Guizhou University of Chinese Medicine, Guiyang 550025, China |
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| Abstract: | The title compound is an important fine chemical intermediate, which can be used to prepare kinds of pyrimidines and pyrazoles products. This compound was characterized by IR, MS, 1H NMR,13C NMR and X-ray single crystal diffraction, and the most stable crystal structure, HOMO and LUMO energy were calculated by using density functional theory (DFT) in B3LYP/6-311G(d, p) mode. The results show that the molecular structure optimized by DFT is consistent with the crystal structure determined by X-ray single crystal diffraction. The compound belongs to the monoclinic P2(1)/n space group, its crystallographic parameters are as follows: a=1.563 9(10) nm, b=0.778 6(4) nm, c=1.838 2(10) nm, Z=4, ρc=1.345 g·cm-3, R=0.047 7, Rw=0.138 7. |
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| Keywords: | 2 2-bis(4-chloro-2-fluorobenzyl)diethyl malonate diethyl malonate organic synthesis intermediate X-ray single crystal diffraction density functional theory |
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