Synthesis, characterization, single crystal X-ray diffraction and DFT studies of ethyl 5-methyl-1-phenyl-1H-pyrazole-4-carboxylate

Viveka, S. and Vasantha, G. and Dinesha and Naveen, S. and Lokanath, N. K. and Nagaraja, G. K. (2016) Synthesis, characterization, single crystal X-ray diffraction and DFT studies of ethyl 5-methyl-1-phenyl-1H-pyrazole-4-carboxylate. Molecular Crystals and Liquid Crystals, 629 (1). pp. 135-145.

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The present study describes the synthesis, spectroscopic, and single crystal X-ray structural analysis of ethyl 5-methyl-1-phenyl-1H-pyrazole-4-carboxylate. The pyrazole ester of formula [C13H14N2O2] was prepared from the three-component one-pot condensation reaction of ethyl acetoacetate, N,N-dimethyldimethoxymethanamine, and phenyl hydrazine. The product was crystallized by using ethanol as solvent. The structure of the compound was confirmed by elemental analysis, Fourier transforms infrared (IR), thermogravimetric analysis, UV-visible (UV-Vis), 1H NMR, and single-crystal X-ray diffraction studies. The gas-phase molecular geometry and the electronic structure-property of the molecule were calculated at the density functional theory. The frontier molecular orbitals, theoretical UV-Vis, and IR stretching vibrations were also reported. The compound crystallizes in the monoclinic system with the space group P21/c and Z = 4. The unit cell parameters are a = 12.141(3) Å, b = 13.934(4) Å, c = 7.2777(18) Å, and β = 97.816(14)0. The structure is stabilized by an intermolecular interaction of type C-H···O and the structure also involves C-H···π interactions.

Item Type: Article
Subjects: C Chemical Science > Chemistry
Divisions: Department of > Chemistry
Depositing User: Manjula P Library Assistant
Date Deposited: 25 Jun 2019 10:31
Last Modified: 25 Jun 2019 10:31

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