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人工晶体学报 ›› 2021, Vol. 50 ›› Issue (2): 338-344.

• 研究论文 • 上一篇    下一篇

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

任倩1,2, 刘叶1,2, 高婷3, 周志旭1,2, 赵春深1,2, 柴慧芳3   

  1. 1.贵州大学药学院,贵阳 550025;
    2.贵州省合成药物工程实验室,贵阳 550025;
    3.贵州中医药大学药学院,贵阳 550025
  • 收稿日期:2020-10-26 发布日期:2021-03-24
  • 通讯作者: 赵春深,教授。E-mail:chunshenzhao@163.com;柴慧芳,教授。E-mail:hfchai@126.com
  • 作者简介:任 倩(1995—),女,贵州省人,硕士研究生。E-mail:1799144072@qq.com
  • 基金资助:
    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)

Crystal Structure and Density Functional Theory of 2,2-Bis(4-Chloro-2-Fluorobenzyl) Diethyl Malonate

REN Qian1,2, LIU Ye1,2, GAO Ting3, ZHOU Zhixu1,2, ZHAO Chunshen1,2, CHAI Huifang3   

  1. 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
  • Received:2020-10-26 Published:2021-03-24

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(1H NMR)、核磁共振碳谱(13C 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高占有分子轨道(HOMO)和最低占有分子轨道(LUMO)能量。结果表明,通过DFT优化的分子结构与X-射线单晶衍射确定的晶体结构基本一致,该化合物属于单斜方P2(1)/n空间群,晶胞参数为: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。

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

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.

Key words: 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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