Synthesis, crystal structure, insecticidal activity and DFT study on the geometry and vibration of O-(E)-1-{1-[(6-chloropyridin-3-yl)methyl]-5-methyl-1H-1,2,3-triazol-4-yl}ethyleneamino-O-ethyl-O-phenylphosphorothioate

Shi DQ; Zhu XF; Song YZ

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Synthesis, crystal structure, insecticidal activity and DFT study on the geometry and vibration of O-(E)-1-{1-[(6-chloropyridin-3-yl)methyl]-5-methyl-1H-1,2,3-triazol-4-yl}ethyleneamino-O-ethyl-O-phenylphosphorothioate

机译：O-（E）-1- {1-[（（6-chloropyridin-3-yl）methyl] -5-methyl-1H-1,2，的合成，晶体结构，杀虫活性和DFT研究3-三唑-4-基}乙氨基-O-乙基-O-苯基硫代磷酸酯

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The title compound, O-(E)-1-{1-[(6-chloropyridin-3-yl)methyl]-5-methyl-1H-1,2,3-triazol-4-y l)ethyleneamino-O-ethyl-O-phenylphosphorothioate, has been synthesized via the condensation reaction of 1-{1-[(6-chloropyridin-3-yl)methy]-5-methyl-1H-1,2,3-triazol-4-yl}ethan one oxime and O-ethyl-O-phenylphosphorochloridothioate in the presence of NaOH powder in refluxing EtOH. Its structure was characterized by H-1 NMR, FTIR, Raman, elemental analysis and X-ray single crystal diffraction. The results of preliminary bioassays indicated that the title compound displays good insecticidal activity. Density functional (DFT) calculations have been carried out for the title compound by using the Becke-Lee-Yang-Parr's three-parameter hybrid functional (B3LYP) method at 6-31G** and 6-31G* basis sets. The Calculated results show that the predicted geometry can well reproduce the structural parameters. The vibrational wave numbers of the title compound were calculated at same level. Predicted vibrational frequencies have been assigned and compared with experimental IR and Raman spectra and they are supported each other. (C) 2008 Elsevier B.V. All rights reserved.

机译：标题化合物，O-（E）-1- {1-[（（6-氯吡啶-3-基）甲基] -5-甲基-1H-1,2,3-三唑-4-基）亚乙基氨基-O-通过1- {1-[（（6-氯吡啶基-3-基）甲基] -5-甲基-1H-1,2,3-三唑-4-基}的缩合反应合成了O-苯基苯基硫代磷酸乙酯在回流的EtOH中，在NaOH粉末的存在下，用一种肟和O-乙基-O-苯基磷酰氯硫代硫酸酯。通过H-1 NMR，FTIR，拉曼，元素分析和X射线单晶衍射对其结构进行表征。初步生物测定的结果表明标题化合物显示出良好的杀虫活性。通过使用Becke-Lee-Yang-Parr的三参数混合功能（B3LYP）方法在6-31G **和6-31G *基础集上进行了标题化合物的密度泛函（DFT）计算。计算结果表明，预测的几何形状可以很好地再现结构参数。以相同水平计算标题化合物的振动波数。分配了预测的振动频率，并将其与实验IR和拉曼光谱进行比较，并且它们相互支持。（C）2008 Elsevier B.V.保留所有权利。

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《Spectrochimica acta, Part A. Molecular and biomolecular spectroscopy》 |2008年第3期|共10页
作者
Shi DQ; Zhu XF; Song YZ;
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中图分类分析化学;
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O-(E)-1-{1-(6-Chloropyridin-3-yl)methyl-5-methyl-1H-1; 2; 3-triazol-4-yl}ethyleneamino-O-ethyl-O-phenylphosphorothioate; Insecticidal activity; IR; Raman; X-ray diffraction; DFT calculations; DENSITY-FUNCTIONAL THEORY; SPECTRA;

机译：O-（E）-1- {1-[（6-氯吡啶-3-基）甲基] -5-甲基-1H-1;2;3-三唑-4-基}亚乙基氨基-O-乙基-O-硫代磷酸苯酯;杀虫活性;红外光谱;拉曼;X射线衍射;DFT计算;密度泛函理论;光谱;

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Synthesis, crystal structure, insecticidal activity and DFT study on the geometry and vibration of O-(E)-1-{1-[(6-chloropyridin-3-yl)methyl]-5-methyl-1H-1,2,3-triazol-4-yl}ethyleneamino-O-ethyl-O-phenylphosphorothioate

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