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Synthesis, crystal structure, and DFT study of 1-cyclopropyl-3-(3-((1-(2-methoxyphenyl)-5-oxo-[1, 2, 4]triazolo[4,3-a]quinazolin-4(5H)-yl)methyl)phenylurea
Molecular Crystals and Liquid Crystals ( IF 0.7 ) Pub Date : 2022-07-18 , DOI: 10.1080/15421406.2022.2100964
Lihong Yao 1, 2 , Qingmei Wu 1, 2 , Yumei Chen 1, 2 , Wenjun Ye 1, 2 , Sisi Wang 1, 2 , Yihe Jia 3 , Zhixu Zhou 1, 2 , Chunshen Zhao 1, 2, 4
Affiliation  

Abstract

A new triazoline-quinazolinone compound, 1-cyclopropyl-3-(3-((1-(2- methoxyphenyl)-5-oxo-[1, 2, 4]triazolo[4,3-a]quinazoline-4(5H)-yl)methyl)phenylurea, was attained by nine steps and selected the method of inverse synthetic analysis. Meanwhile, the structure of the title compound was not only certified by MS, 1H NMR, FT-IR, and 13C NMR spectroscopy, but the compound’s single crystal was measured by X-ray diffraction. The optimized molecular crystal structure was ulteriorly determined using density functional theory (DFT), and it was compared with the value of X-ray diffraction. Furthermore, through more deeply studies by means of the molecular electrostatic potential and frontier molecular orbitals (FMOs) of compound 1, more physicochemical properties were investigated.



中文翻译:

1-环丙基-3-(3-((1-(2-甲氧基苯基)-5-氧代-[1, 2, 4]triazolo[4,3-a]quinazolin-4)的合成、晶体结构和DFT研究(5H)-基)甲基)苯基脲

摘要

一种新的三唑啉-喹唑啉酮化合物,1-环丙基-3-(3-((1-(2-甲氧基苯基)-5-氧代-[1, 2, 4]triazolo[4,3-a]quinazoline-4(5H)) )-基)甲基)苯基脲,经过九步得到,选择逆合成分析的方法,同时标题化合物的结构不仅经过MS、1 H NMR、FT-IR、13 C NMR等光谱鉴定, 但该化合物的单晶是通过 X 射线衍射测量的. 优化的分子晶体结构是用密度泛函理论 (DFT) 确定的, 并与 X 射线衍射的值进行了比较。 此外, 通过更深入的研究化合物1的分子静电势和前沿分子轨道 (FMO) 的平均值,研究了更多的物理化学性质。

更新日期:2022-07-18
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