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

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)...

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Published in:Crystals (Basel) 2015-11, Vol.5 (4), p.491-500
Main Authors: Mu, Jin-Xia, Yang, Ming-Yan, Sun, Zhao-Hui, Tan, Cheng-Xia, Weng, Jian-Quan, Wu, Hong-Ke, Liu, Xing-Hai
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Language:English
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1,2,4-triazolo[4,3-a]pyridine
crystal structure
hydrazine
synthesis
theoretical calculation
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cited_by cdi_FETCH-LOGICAL-c339t-c6b18ebda374e344f8d4be4b3aca04bda64a1cf060c4459cc76a17444aa60f4c3
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container_issue 4
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container_title Crystals (Basel)
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creator Mu, Jin-Xia
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Liu, Xing-Hai
description 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)Å3, 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.
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subjects 1,2,4-triazolo[4,3-a]pyridine
crystal structure
hydrazine
synthesis
theoretical calculation
title Synthesis, Crystal Structure and DFT Studies of 8-chloro-3-((3-chlorobenzyl)thio)-[1,2,4]triazolo[4,3-a]pyridine
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