Synthesis, structural characterization and theoretical approach of the tri(2-(2,6-dichlorophenyl)-1H-imidazo[4,5-f][1,10]phenanthroline) cobalt(II)

Abstract The crystal structure of a new coordination compound tri(2-(2,6-dichlorophenyl)-1H-imidazo[4,5-f][1,10]phenanthroline) Co(II) complex ([Co(dcpip)₃]Cl₂) was measured with X-ray diffraction measurements. The compound is crystallizes triclinic, Pi¯ space group. The ligand, 2-(2,6-dichlorophenyl)-1H-imidazo[4,5-f][1,10]phenanthroline(dcpip), binds to Co(II) ions with a bis-dentate mode, and each Co(II) ion with a distorted octahedral coordination geometry. The calculated interaction energies of Co(II) with coordination atoms N are between 101.7-206.5 kJ/mol and 115.3-230.9 kJ/mol for B3LYP/6-31+G^∗ and PBE1PBE/6-31+G^∗ theoretical methods, respectively. The experimental Fourier transform infrared spectrum was assigned. The calculated IR based on B3LYP/6-31+G^∗ and PBE1PBE/6-31+G^∗ methods were performed and compared with experimental results. The UV-Vis experimental spectrum of [Co(dcpip)₃]Cl₂ was measured in methanol solution. The calculated electronic spectrum was performed with TD/B3LYP and TD/PBE1PBE methods with 6-31+G^∗ basis set. The first and second order hyperpolarizability for the compound was calculated. The calculated values of γ_tot are -1.5551344 × 10^-33 esu for B3LYP method and -1.3323259 × 10^-33 esu for PBE1PBE method. The nature bond orbital analysis and temperature dependence of the thermodynamic properties were calculated with the same methods.