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

被引：18

作者：

Mu, Jin-Xia ^{[1
]}

Yang, Ming-Yan ^{[2
]}

Sun, Zhao-Hui ^{[2
]}

Tan, Cheng-Xia ^{[2
]}

Weng, Jian-Quan ^{[2
]}

Wu, Hong-Ke ^{[2
]}

Liu, Xing-Hai ^{[2
]}

机构：

[1] China Jiliang Univ, Dept Environm Engn, Hangzhou 310018, Zhejiang, Peoples R China

[2] Zhejiang Univ Technol, Coll Chem Engn, Hangzhou 310014, Zhejiang, Peoples R China

来源：

CRYSTALS | 2015年 / 5卷 / 04期

基金：

中国国家自然科学基金;

关键词：

1,2.4-triazolo[4,3-a]pyridine; hydrazine; synthesis; crystal structure; theoretical calculation; MICROWAVE ASSISTANT SYNTHESIS; ONE-POT SYNTHESIS; ANTIFUNGAL ACTIVITY; 1,2,4-TRIAZOLE DERIVATIVES; 1,2,3-THIADIAZOLE; BIOACTIVITY;

D O I：

10.3390/cryst5040491

中图分类号：

O7 [晶体学];

学科分类号：

0702 ; 070205 ; 0703 ; 080501 ;

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 H-1 NMR, C-13 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) angstrom, alpha = 90, beta = 108.421(7), gamma = 90 degrees, V = 1328.81 (15) angstrom(3), 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.

引用

页码：491 / 500

页数：10

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