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首页> 外文期刊>RSC Advances >Synthesis and amide imidic prototropic tautomerization in thiophene-2-carbohydrazide: XRD, DFT/HSA-computation, DNA-docking, TG and isoconversional kinetics via FWO and KAS models
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Synthesis and amide imidic prototropic tautomerization in thiophene-2-carbohydrazide: XRD, DFT/HSA-computation, DNA-docking, TG and isoconversional kinetics via FWO and KAS models

机译：噻吩-2-碳水化合物中的合成和酰胺酰胺类化学原激动级化互联化：XRD，DFT / HSA计算，DNA对接，TG和ISoConversional动力学通过FWO和KAS模型

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摘要

Thiophene-2-carbohydrazide as a novel small-molecule amide tautomer has been synthesized with an acceptable yield under microwave radiation (MW) conditions. The amide imidic thiophene-2-carbohydrazide prototropic tautomerization via single proton intramigration was computed using the DFT B3LYP/6-311G(d,p) level of theory. The endo -isomer amide structure of thiophene-2-carbohydrazide was proved by XRD and is considered to be the kinetically favored isomer. The DFT-structure parameters were compared to their corresponding XRD-experimental parameters. Several H-bond interactions were detected in the crystal lattice experimentally using the XRD-packing model then correlated to MEP and HSA calculations. The manual and calculated electronic parameters such as, frontier molecular orbital energies, excitation energy, absorption, dipole moment, DOS, GRD quantum parameters and TD-SCF/B3LYP were DFT computed. The thiophene-2-carbohydrazide isomers together with their prototropic ( E )/( Z )-thiophene-2-carbohydrazonic acid tautomers were docked against 1BNA DNA. FWO and KAS isoconversional kinetic methods were applied, and the thermal behavior and estimated E _(a) – α relations were determined.
机译：噻吩-2-碳水化物作为新型小分子酰胺互变异构成的，在微波辐射（MW）条件下具有可接受的产量。使用单一质子血液的酰胺Imidic噻吩-2-碳水化肼原子异构化使用DFT B3LYP / 6-311G（D，P）理论水平计算。通过XRD证明了噻吩-2-碳酰肼的内甲酰胺酰胺结构，被认为是动力学上有利的异构体。将DFT结构参数与其相应的XRD实验参数进行比较。使用XRD填充模型在晶格中检测到几种H键相互作用，然后与MEP和HSA计算相关。手动和计算的电子参数，如前沿分子轨道能量，励磁能量，吸收，偶极矩，DOS，GRD量子参数和TD-SCF / B3LYP是DFT计算的。将噻吩-2-碳水化肼异构体与其原子体（E）/（Z） - 噻吩-2-碳水化肼酸互变异构成对接，对接1BNA DNA。施加了FWO和KAS同核动力学方法，确定了热行为和估计的E _（a） - α关系。

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