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

页码：12 / 24

页数：13

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