Density Functional Theory Investigation of EPR Parameters for of Mn(II), Fe(II), Co(II) and Cd(II) complexes based on a tetradentate ONNO donor Schiff base ligand
DOI:
https://doi.org/10.51316/jca.2023.008Keywords:
Arene complexes, Arenes, Quantum chemical calculationsAbstract
Characterization of a tetradentate ONNO Schiff base ligand namely (1, 1′- (pyridine-2, 3-dimethyliminomethyl) naphthalene-2, 2′-diol) and hereafter denotes as “SL″ and selected metal complexes including Mn(II), Fe(II), Co(II) and Cd(II) as a central metal was studied. In this paper, the calculation was done to determine the magnetic exchange of the studied molecules, Schiff base complexes via DFT calculations. Using the ZORA approach with the BP86 functionals and appropriate basis set def2-tzvp and Coulomb fitting, the optimized geometries were obtained with reliable accuracy and precision. The dipole moment was calculated. The EPR parameters were also reported.
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Trường Đại học Bách Khoa Hà Nội
Grant numbers T2020-TT-009
