Synthesis, Crystal Structure and DFT Studies of 8-chloro-3-((3-chlorobenzyl)thio)-[1,2,4]triazolo[4,3-a]pyridine
| Autor: | Wu Hongke, Jian-Quan Weng, Jin-Xia Mu, Sun Zhaohui, Xing-Hai Liu, Cheng-Xia Tan, Yang Mingyan |
|---|---|
| Jazyk: | angličtina |
| Rok vydání: | 2015 |
| Předmět: |
1
2 4-triazolo[4 3-a]pyridine crystal structure synthesis Chemistry Stereochemistry General Chemical Engineering Thio hydrazine Crystal structure Carbon-13 NMR Condensed Matter Physics Inorganic Chemistry Specific orbital energy Crystallography chemistry.chemical_compound theoretical calculation Pyridine Proton NMR lcsh:QD901-999 General Materials Science lcsh:Crystallography Basis set Monoclinic crystal system |
| Zdroj: | Crystals, Vol 5, Iss 4, Pp 491-500 (2015) Crystals Volume 5 Issue 4 Pages 491-500 |
| ISSN: | 2073-4352 |
| Popis: | 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) A, α = 90, β = 108.421(7), γ = 90°, V = 1328.81 (15)A3, 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. |
| Databáze: | OpenAIRE |
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