Synthesis, IR spectra, crystal structure and DFT studies on 1-acetyl-3-(4-chlorophenyl)-5-(4-methylphenyl)-2-pyrazoline.
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 C(0)(p, m), S(0)(m), H(0)(m) and temperatures.
Guo
Huan-Mei
HM
Microscale Science institute, Weifang College, Weifang Shandong 261061, P. R. China.
Wang
Lin-Tong
LT
Zhang
Jing
J
Zhao
Pu-Su
PS
Jian
Fang-Fang
FF
D000465:Algorithms; D018360:Crystallography, X-Ray / Q000379:methods; D008958:Models, Molecular; D015394:Molecular Structure; D011720:Pyrazoles / Q000138:chemical synthesis* / Q000737:chemistry*; D013055:Spectrophotometry, Infrared / Q000379:methods*; D013816:Thermodynamics
C534508:1-acetyl-3-(4-chlorophenyl)-5-(4-methylphenyl)-2-pyrazoline; D011720:Pyrazoles