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

- Structure of the compound 1h was determined by single crystal X-ray diffraction.
- FT-IR, Raman and UV-Vis. spectra were recorded and compared with the theoretical results.
- The 1H, 13C NMR spectra has also been calculated using GIAO method.
- HOMO/LUMO energy levels were obtained by theoretical calculations.
- All the theoretical calculations were made using DFT/B3LYP/6-311++G(d,p) method.