作者: Said Daoui , Cemile Baydere , Fouad El Kalai , Lhassane Mahi , Necmi Dege
DOI: 10.1107/S2056989019015317
关键词: Crystallography 、 Hydrogen bond 、 HOMO/LUMO 、 Pyridazine 、 Ring (chemistry) 、 Crystal 、 Chemistry 、 Dihedral angle 、 Crystal structure 、 Basis set
摘要: The title pyridazinone derivative, C20H18N2O3, is not planar. phenyl ring and the pyridazine are inclined to each other by 10.55 (12)°, whereas 4-methylbenzyl nearly orthogonal ring, with a dihedral angle of 72.97 (10)°. In crystal, molecules linked pairs O—H⋯O hydrogen bonds, forming inversion dimers an R22(14) motif. C—H⋯O generating ribbons propagating along c-axis direction. intermolecular interactions were additionally investigated using Hirshfeld surface analysis two-dimensional fingerprint plots. They revealed that most significant contributions crystal packing from H⋯H (48.4%), H⋯O/O⋯H (21.8%) H⋯C/C⋯H (20.4%) contacts. Molecular orbital calculations providing electron-density plots HOMO LUMO molecular orbitals electrostatic potentials (MEP) also computed, both DFT/B3LYP/6–311 G++(d,p) basis set.