Synthesis, spectroscopic characterization, thermal, XRD crystal structure, the PLATON structural analysis, and theoretical studies of a new 1,2,4-triazolo-[1,5-a]pyrimidines derivatives

被引：10
|
作者：
El Bakri, Youness [1 ,2 ]
Lai, Chin-Hung [3 ,4 ]
Sebhaoui, Jihad [1 ]
Ben Ali, Abdelkader [5 ]
Essassi, El Mokhtar [1 ]
Mague, Joel T. [6 ]
机构：
[1] Univ Mohammed V Rabat, Fac Sci, Lab Chim Organ Heterocycl,URAC 21, Ctr Rech Sci Medicaments,Pole Competences Pharmac, Ave Ibn Battouta, Rabat 1014, Morocco
[2] Peoples Friendship Univ Russia, RUDN Univ, Dept Organ Chem, 6 Miklukho Maklayast, Moscow 117198, Russia
[3] Chung Shan Med Univ, Dept Med Appl Chem, Taichung 40241, Taiwan
[4] Chung Shan Med Univ Hosp, Dept Med Educ, Taichung 402, Taiwan
[5] Mohammed V Univ Rabat, Fac Sci, Ctr Sci Mat, Lab Chim Appl Mat, Ave Ibn Battouta, Rabat 1014, Morocco
[6] Tulane Univ, Dept Chem, New Orleans, LA 70118 USA
来源：
JOURNAL OF MOLECULAR STRUCTURE | 2019年 / 1184卷
基金：
美国国家科学基金会;
关键词：
1,2,4-triazolo[1,5-a] pyrimidine; X-ray; DFT/B3LYP method; CAM-B3LYP; DENSITY-FUNCTIONAL THEORY; FALCIPARUM DIHYDROOROTATE DEHYDROGENASE; X-RAY-STRUCTURE; ELECTRONIC EXCITATIONS; ANTIMALARIAL ACTIVITY; CHLORIDE COMPLEXES; LEAD OPTIMIZATION; CHARGE-TRANSFER; EXCITED-STATES; TRIAZOLOPYRIMIDINE;
D O I：
10.1016/j.molstruc.2019.01.071
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
The current work reports the synthesis of two new triazolopyrimidine derivatives from 3-aminotriazole and ethyl 3-phenylglycidate. The two new compounds were characterized using IR spectra, UV-vis spectra, NMR (H-1 and C-13), thermal analyses (TGA and DTA) and finally the structure of one was confirmed by X-ray diffraction studies. Quantum chemical calculations were also conducted to corroborate experimental findings. (C) 2019 Elsevier B.V. All rights reserved.
引用
收藏
页码：12 / 24
页数：13
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