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

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=1.5639(10)nm,b=0.7786(4)nm,c=1.8382(10)nm,Z=4,ρc=1.345 g·cm^(-3),R=0.0477,R_(w)=0.1387。

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,^(1)H NMR,^(13)C 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=1.5639(10)nm,b=0.7786(4)nm,c=1.8382(10)nm,Z=4,ρc=1.345 g·cm^(-3),R=0.0477,R_(w)=0.1387.