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首页> 外文期刊>RSC Advances >Spectroscopic, single crystal XRD structure, DFT and molecular dynamics investigation of 1-(3-chloro-4-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]thiourea
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Spectroscopic, single crystal XRD structure, DFT and molecular dynamics investigation of 1-(3-chloro-4-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]thiourea

机译：光谱，单晶XRD结构，DFT和分子动力学研究1-（3-氯-4-氟苯基）-3- [3-（三氟甲基）苯基]硫脲

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摘要

The title compound 1-(3-chloro-4-fluorophenyl)-3-[3-(trifluoromethyl) phenyl]thiourea (ANF-2) was synthesized and structurally characterized by single crystal XRD. The optimized molecular structure, vibrational frequencies, and corresponding vibrational assignments of ANF-2 have been investigated experimentally and theoretically using Gaussian 09 and Schr?dinger Materials Science Suite software packages. The stability of the molecule arising from hyper-conjugative interaction and charge delocalization has been analyzed using NBO analysis. The HOMO and LUMO analysis is used to determine the charge transfer within the molecule. Gauge-including atomic orbital NMR chemical shifts calculations were carried out and compared with experimental data, while the first hyperpolarizability is 48 times that of the standard NLO material. The maximum negative region is localized over the CS group and 1,3-disubstituted phenyl ring, while the maximum positive region is localized on NH groups indicating a possible site for nucleophilic attack. Average local ionization energies have been mapped to the electron density surface in order to detect molecule sites where electrons are least tightly bound. Other possible reactive centers of the title molecule have been detected by calculation of Fukui functions. In order to investigate the possibility for autoxidation and hydrolysis of the investigated molecule, we have calculated bond dissociation energies and radial distribution functions. Charge hopping properties have been assessed using the Marcus semi-empiric approach and the results were compared with urea and thiourea molecules. The docked ligand forms a stable complex with prostaglandin E synthase and has a binding affinity value of ?6.5 kcal mol ~(?1) and the title compound can be a lead compound for developing new analgesic drugs.
机译：合成并在结构表征单晶XRD的合成和结构表征标题化合物1-（3-氯-4-氟苯基）-3- [3-（三氟甲基）苯基]硫脲（ANF-2）。通过实验和理论地使用高斯09和SCHR？Dinger Materical Science Software软件进行了实验和理论上对ANF-2进行了优化的分子结构，振动频率和相应的振动分配。使用NBO分析分析了由超缀合相互作用和电荷描移产生的分子的稳定性。 HOMO和LUMO分析用于确定分子内的电荷转移。仪表 - 包括原子轨道NMR化学位移计算并与实验数据进行比较，而第一种高分子化是标准NLO材料的48倍。最大阴性区域是通过Cs组和1,3-二取代的苯环定位的，而最大阳性区域是局部的，其位于NH基团上，表明可能位点用于亲核攻击。平均局部电离能量已被映射到电子密度表面，以检测电子是最小紧密结合的分子位点。通过计算福井函数检测了标题分子的其他可能的反应中心。为了探讨所研究分子的自氧化和水解的可能性，我们已经计算了粘合解离能和径向分布功能。使用MARCUS半经验方法评估跳跃性能，并将结果与​​尿素和硫脲分子进行比较。对接的配体与前列腺素E合酶形成稳定的络合物，具有α.6.5kcal〜（α1）的结合亲和力值，标题化合物可以是用于开发新的镇痛药的铅化合物。

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