SYNTHESIS, CRYSTAL STRUCTURE AND DFT STUDY OF ETHYL 5-(TRIMETHYLSILYL)-1-1H-PYRAZOLE-3-CARBOXYLATE

Abstract

Ethyl 5-(trimethylsilyl)-1-1H-pyrazole-3-carboxylate is a broad-spectrum bioactive derivative of pyrazole. In this study, this compound was synthesized, and its purity was analyzed using IR, 1H NMR, 13C NMR, and MS. At the same time, the single crystal of the title compound was determined through X-ray diffraction analysis. Moreover, the optimal structure of the molecule was calculated using density functional theory (DFT) calculations and compared with the X-ray diffraction data. The results of conformational analysis revealed that the optimized molecular structure obtained from DFT calculations was equivalent to that obtained from X-ray diffraction analysis. The crystal structure determined using single crystal diffraction is consistent with that of the title compound. In addition, the molecular electrostatic potential and leading molecular orbitals of the title compound were further investigated using DFT calculations, and insights into some of the physical and chemical properties of the compound were achieved.