Crystal structure spectral DFT and solid state interaction analyses

Here the authors report a combined experimental and theoretical study on the molecular structure and vibrational spectral analyses of (E)-4-(34-dimethoxybenzylideneamino)-15-dimethyl-2-phenyl-1H-pyrazol-3(2H)-one (DMBADPP) a pyrazolone-based bioactive molecule. Single-crystal X-ray diffraction data revealed DMBADPP adopts a trans configuration around the central C=N double bond and crystallized in the monoclinic.