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Synthesis, molecular structure, Hirshfeld surface, spectral investigations and molecular docking study of 3-(5-bromo-2-thienyl)-1-(4-fluorophenyl)-3-acetyl-2-pyrazoline (2) by DFT method

Sathish, M. and Meenakshi, G. and Xavier, S. and Sebastian, S. and Periandy, S. and Ahmad, Noor Aisyah and Jamalis, Joazaizulfazli and Rosli, Mohd. Mustaqim and Hoong, Kun Fun (2018) Synthesis, molecular structure, Hirshfeld surface, spectral investigations and molecular docking study of 3-(5-bromo-2-thienyl)-1-(4-fluorophenyl)-3-acetyl-2-pyrazoline (2) by DFT method. Journal of Molecular Structure, 1164 . pp. 420-437. ISSN 0022-2860

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Official URL: http://dx.doi.org/10.1016/j.molstruc.2018.03.004

Abstract

The 3-(5-Bromo-2-thienyl)-1-(4-fluorophenyl)-3-acetyl-2-pyrazoline (2) (BTFA) was synthesized from condensation of thiophenechalcone (1) and hydrazine hydrate. The compound was characterized by FT-IR, 1H and 13C NMR. Crystal structure of this compound was determined using X-ray diffraction technique. The data of the geometry is compared with the optimized structure of the compound obtained using B3LYP functional with 6–311++G (d,p) basis set. The fundamental modes of vibrations are assigned using VEDA software with the PED assignments, and compared with data obtained from theoretical methods. The deviations are widely discussed and analyzed. The intermolecular interaction of the crystal structure was analyzed using Hirshfeld and fingerprint analysis. The chemical shift of the NMR for 13C and 1H are observed and computational data are computed using Gauge independent atomic orbital (GIAO) using B3LYP/6-311++G (d,p). The electronic and optical properties like absorption of wavelengths, excitation energy, dipole moment and frontier molecular orbital energies are computed with TD-SCF method using the above theoretical method. The antiviral nature of the molecule is also analyzed and the compound is docked in non-small cell lung cancer and human collapsin response mediator protein-1study exhibits its activity.

Item Type:Article
Uncontrolled Keywords:Crystal structure, Heterocycle
Subjects:Q Science > QD Chemistry
Divisions:Science
ID Code:85605
Deposited By: Widya Wahid
Deposited On:30 Jun 2020 16:56
Last Modified:30 Jun 2020 16:56

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