Crystal structure, Hirshfeld surface analysis and DFT studies of 2-[5-(4-methyl-benz-yl)-6-oxo-3-phenyl-1,6-di-hydro-pyridazin-1-yl]acetic acid.

作者: Said Daoui , Cemile Baydere , Fouad El Kalai , Lhassane Mahi , Necmi Dege

DOI: 10.1107/S2056989019015317

关键词: CrystallographyHydrogen bondHOMO/LUMOPyridazineRing (chemistry)CrystalChemistryDihedral angleCrystal structureBasis 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.

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