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 ]Cl 2 ) was measured with X-ray diffraction measurements. The compound is crystallizes triclinic, Pī 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 ]Cl 2 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.