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

Abstract

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, ρ_c=1.345 g·cm^-3, R=0.047 7, R_w=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

CLC Number:

O723⁺.5

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

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