Synthesis, Crystal Structure and DFT Studies of 8-chloro-3-((3-chlorobenzyl)thio)-[1,2,4]triazolo[4,3-a]pyridine

Crystals

Jin-Xia Mu²  Ming-Yan Yang¹  Zhao-Hui Sun¹  Cheng-Xia Tan¹  Jian-Quan Weng¹  Hong-Ke Wu¹  Xing-Hai Liu¹ 

[1] College of Chemical Engineering, Zhejiang University of Technology, Hangzhou 310014, China; E-Mails:;Department of Environmental Engineering, China Jiliang University, Hangzhou 310018, China; E-Mail:

关键词: 1;    2;    4-triazolo[4;    3-a]pyridine;    hydrazine;    synthesis;    crystal structure;    theoretical calculation;   

DOI  :  10.3390/cryst5040491

来源: mdpi

【 摘 要 】

8-chloro-3-((3-chlorobenzyl)thio)-[1,2,4]triazolo[4,3-a]pyridine was synthesized and recrystallized from EtOH. The compound was characterized by ¹H NMR, ¹³C NMR, FTIR, MS, elemental analysis and X-ray diffraction. The compound was crystallized in the monoclinic space group P2(1)/c with a = 8.1992(5), b = 21.7731(12), c = 7.8454(6) Å, α = 90, β = 108.421(7), γ = 90°, V = 1328.81 (15) ų, Z = 4 and R = 0.0351. Theoretical calculation of the title compound was carried out with B3LYP/6-31G. The full geometry optimization was carried out by using the 6-31G basis set. The frontier orbital energy and atomic net charges were discussed. The experimental results of the compound have been compared with theoretical results and it was found that the experimental data shows good agreement with the calculated values.

【 授权许可】

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