Synthesis, IR Spectra, Crystal Structure and DFT Studies on 1-Acetyl-3-(4-Chlorophenyl)-5-(4-Methylphenyl)-2-Pyrazoline

Abstract

1-Acetyl-3-(4-chlorophenyl)-5-(4-methylphenyl)-2-pyrazoline has been synthesized and characterized by elemental analysis, IR and X-ray single crystal diffraction. Density functional (DFT) calculations have been carried out for the title compound by using the B3LYP method at the 6-311G** basis set level. The calculated results show that the predicted geometry can reproduce well the structural parameters. Predicted vibrational frequencies have been assigned and compared with experimental IR spectra and they are supported each other. On the basis of vibrational analyses, the thermodynamic properties of the title compound at different temperatures have been calculated, revealing the correlations between C0p, m, S0m, H0m and temperatures.

NMR spectroscopic characterization of new 2,3‐dihydro‐1,3,4‐thiadiazole derivatives

“…The orientation of the N‐acyl group is also similar to conformation type I and is also stabilized by an inter‐molecular hydrogen bond between 2’‐NH 2 and N‐acyl groups of adjacent molecules, building a 1D zig‐zag planar chain running along the c axis of the crystal (Fig. ).The crystal structure of this compound is similar to that of two previously described 1‐acyl‐3‐(2‐amino‐5‐substituted)‐4,5‐dihydropyrazoles, as well as to other N‐acylpyrazoline derivatives previously described …”

Synthesis and Spectroscopic Characterization of Some New Biological Active Azo–Pyrazoline Derivatives

“…until the formation of pale yellow crystals of chalcone, and then kept the solution overnight at room temperature. The solid crystals were separated by suction filteration, washed with ethanol and water to neutralize, dried and purified by recrystallization from (1 : 2) xylene : ethanolthe results were illustrated in table (1) [24] :…”

“Synthesis, Spectral Characterisation, Theoretical Investigations and Nonlinear Optical Properties of Ethyl 4‐(3‐(1, 3‐dimethyl‐1H‐pyrazole‐5‐carboxamido)phenyl)‐1,2,3,4‐tetrahydro‐6‐methyl‐2‐oxopyrimidine‐5‐carboxylate”

“…The C 1 ‐N 9 , C 3 ‐N 4 bond distances are calculated as 1.367, 1.339 Å by B3LYP method. The C 3 ‐N 4 bond is just lower than the X‐ray crystal data . It is interesting to note that two methyl group present in the pyrazole ring.…”

“…The heterocyclic C=C bond of the C 29 =C 32 bond length is lower value 1.3641 Å due interactive with the C 29 =C 32 bond. In title molecule, the calculated N 4 ‐N 9 bond length 1.3456 Å is was found to be very shorter than the usual pyrazoline N−N bond length 1.395 Å because, electron donating methyl group is directly substituted at N 9 atom.…”