Crystallographic structure and quantum chemical computations of 1-(3,4-dimethylphenyl)-3-phenyl-5-(4-methoxyphenyl)-2-pyrazoline

Abstract

In this study the experimental crystallographic structure and the calculated optimized geometric parameters, vibrational wavenumbers, (1)H NMR and (13)C NMR chemical shift values, electronic absorption maximum wavelength values, HOMO-LUMO analysis, and molecular electrostatic potential (MEP) of 1-(3,4-dimethylphenyl)-3-phenyl-5-(4-methoxyphenyl)-2-pyrazoline (in abbreviated 1h), molecule, (C24H24N2O), by using density functional theory (DFT/B3LYP) method with 6-311++G(d,p) basis set in the ground state have been reported for the first time. Furthermore the IR and Raman spectra of title molecule were simulated by using calculated vibrational results. Geometric parameters (bond lengths and bond angles) vibrational wavenumbers and (13)C &(1)H NMR chemical shift values for the mentioned compound calculated at B3LYP/6-311++G(d,p) level are in good agreement with the experimental data.

Keywords: DFT method; IR; Pyrazoline; Raman; UV–Vis and NMR spectroscopies; X-ray diffraction.