Synthesis, Crystal Structure, and DFT Study of (5-Bromo-2-fluorophenyl)-2-pyrazinylmethanone

被引：0

作者：

Shi, P. -c. ^{[1
,2
]}

Xiao, J. -l. ^{[1
,2
]}

Deng, W. -f. ^{[1
,2
]}

Guo, Q. ^{[1
,2
]}

Jin, L. ^{[1
,2
]}

Zhou, Z. -x. ^{[1
,2
]}

Ji, C. ^{[1
,2
]}

机构：

[1] Guizhou Univ, Sch Pharmaceut Sci, Guiyang 550000, Peoples R China

[2] Guizhou Engn Lab Synthet Drugs, Guiyang 550000, Peoples R China

来源：

RUSSIAN JOURNAL OF GENERAL CHEMISTRY | 2023年 / 93卷 / 01期

关键词：

pyrazinyl ketones; 2-pyrazinylmethanone; X-ray diffraction; DFT; MOLECULAR-STRUCTURE; ANALYSIS IR; INHIBITORS; OPTIMIZATION; DERIVATIVES; RAMAN;

D O I：

10.1134/S1070363223010139

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

(5-Bromo-2-fluorophenyl)-2-pyrazinylmethanone is an important organic intermediate in medicinal chemistry. The title compound was obtained herein by an unreported synthetic method. Structure of the compound was confirmed by H-1 NMR, C-13 NMR, MS, FT-IR, and single crystal X-ray diffraction methods. To further study of the molecular electrostatic potential and frontier molecular orbitals of the title compound to understand the physicochemical properties of the compound was used density functional theory.

引用

页码：91 / 96

页数：6

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