人工晶体学报, 2021, 50 (2): 338, 网络出版: 2021-03-30
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
Crystal Structure and Density Functional Theory of 2,2-Bis(4-Chloro-2-Fluorobenzyl) Diethyl Malonate
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 2,2-bis(4-chloro-2-fluorobenzyl)diethyl malonate diethyl malonate organic synthesis intermediate X-ray single crystal diffraction density functional theory
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。
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.
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. 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.
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