Journal
JOURNAL OF MOLECULAR STRUCTURE
Volume 1257, Issue -, Pages -Publisher
ELSEVIER
DOI: 10.1016/j.molstruc.2022.132626
Keywords
DFT; Hirshfeld surface analysis; Pyrazolone; Schiff base
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A new tetradentate N2O2 type Schiff-base ligand (H2L) and its Cu(II) complex (CuL) were synthesized and characterized. The structural and property investigations were performed using various experimental and computational techniques.
A new tetradentate N2O2 type Schiff-base ligand (H2L) was synthesized from the condensation of 4acetyl-3-methyl-1-phenyl-2-pyrazoline-5-one with 2,2-dimethyl-1,3-propanediamine. The corresponding Cu(II) complex (CuL) was also synthesized. The ligand and the complex were characterized by FTIR and UV-Vis spectroscopy and elemental analysis. H-1-and C-13 NMR spectra of the ligand and X-ray crystal structure of the complex were obtained. The main non-covalent intermolecular interactions were studied by Hirshfeld surface analysis and finger print plots. Due to the different structural possibility including imine-one, amine-ol, and amine-one forms for H2L compound, their conformational and geometrical aspects were investigated computationally by DFT/ M06-2X-6-311 + G(d,p) methods. The computational results suggested that the amine-one is the most favorable tautomeric form.(C) 2022 Elsevier B.V. All rights reserved.
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