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首页> 外文期刊>Crystallography reports >X-ray diffraction, DFT, spectroscopic study and insecticidal activity of (3-cyano-1-(2,6-dichloro-4-(trifluoromethyl)phenyl)-4-((trifluoromethyl)sulfinyl)-1H-pyrazol-5-yl)(2-(triethylammonio)acetyl)amide inner salt
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X-ray diffraction, DFT, spectroscopic study and insecticidal activity of (3-cyano-1-(2,6-dichloro-4-(trifluoromethyl)phenyl)-4-((trifluoromethyl)sulfinyl)-1H-pyrazol-5-yl)(2-(triethylammonio)acetyl)amide inner salt

机译：（3-氰基-1-（2,6-二氯-4-（三氟甲基）苯基）-4-（（三氟甲基）亚磺酰基）-1H-吡唑-5-）的X射线衍射，DFT，光谱研究和杀虫活性yl）（2-（三乙铵）乙酰基）酰胺内盐

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In the title compound, C20H19Cl2F6N5O2S, an inner salt derivative of fipronil was synthesized and characterized by X-ray diffraction, H-1 NMR, C-13 NMR, IR, ESI-MS, EI-HRMS. The crystal is monoclinic, space group P2(1), with a = 15.1655(7) , b = 15.0465(7) , c = 21.0713(9) , V = 4754.7(4) (3) and Z = 8 (at 173(2) K), and its phenyl pyrazole ring together with bond C-N-O form a big pi bond while bonds C-N-C and N-C-H form an inner salt molecular. Crystal stacking scheme indicates the crystal consists of two different molecules. The two molecules are nonplanar with the torsion angles between the pyrazole rings and benzene rings of -99.7(7)A degrees and 88.1(7)A degrees, respectively, and linked by intermolecular C-Ha <-O, C-Ha <-F hydrogen bonds. By DFT calculations, molecular electrostatic potential clearly shows that the formation of hydrogen bonding interaction, which F5a <-H'42 and F6a <-H'41 are intermolecular hydrogen bonds, and F7a <-H44 is an intramolecular hydrogen bond in the crystal structure, is between the positive and negative regions. In addition, molecular geometry optimized by DFT methods is in good agreement with the experimental values. In the optimized structure, the O-S, S-C, C-F and C-Cl bonds are slightly longer in comparison with those in the crystal. The intermolecular interaction energy for the dimmer was calculated to be 4.96 kcal mol(-1). The results reveal that the two monomers are slightly combined with each other through two weak Fa <-H hydrogen bonds. The compound and fipronil exhibited high insecticidal activity against the third instar larvae of Asian Corn Borer (Ostrinia furnacalis (Guen,e)) at 48 h after treatment with LC50 values of 4.17 mu g/mL (r (2) = 0.9974) and 5.36 mu g/mL (r (2) = 0.9970), respectively.
机译：在标题化合物C20H19Cl2F6N5O2S中，合成了氟虫腈的内盐衍生物，并通过X射线衍射，H-1 NMR，C-13 NMR，IR，ESI-MS，EI-HRMS进行表征。晶体是单斜晶体，空间群P2（1）/ n，a = 15.1655（7），b = 15.0465（7），c = 21.0713（9），V = 4754.7（4）（3）和Z = 8（在173（2）K）处，其苯基吡唑环与CNO键一起形成一个大的pi键，而CNC和NCH键则形成一个内部盐分子。晶体堆叠方案表明晶体由两个不同的分子组成。这两个分子在吡唑环和苯环之间的扭转角分别为-99.7（7）A度和88.1（7）A度，是非平面的，并通过分子间C-Ha <-O，C-Ha <-连接F氢键。通过DFT计算，分子静电势清楚地表明形成了氢键相互作用，其中F5a <-H'42和F6a <-H'41是分子间氢键，而F7a <-H44是晶体结构中的分子内氢键。 ，在正负之间。此外，通过DFT方法优化的分子几何形状与实验值非常吻合。在优化的结构中，与晶体中的键相比，O-S，S-C，C-F和C-Cl键稍长。调光器的分子间相互作用能经计算为4.96 kcal mol（-1）。结果表明，两种单体通过两个弱的Fa <-H氢键彼此轻微结合。该化合物和氟虫腈在处理48小时后对亚洲玉米Bor（Ostrinia furnacalis（Guen，e））的第三龄幼虫表现出高杀虫活性，LC50值为4.17μg / mL（r（2）= 0.9974）和5.36 μg / mL（r（2）= 0.9970）。

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