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

•The FT-IR and UV–Vis of the title compound have been recorded experimentally.•Optimized geometry, vibrational frequencies of the title compound are obtained DFT methods.•The assignments of the experimental spectra are performed on the basis of the PED.•The absorption spectra of the compound were computed both in gas-phase and in CH3OH solution.

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, 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]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 γtot 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.

Graphical abstractExperimental and DFT study of the structural and spectroscopic properties of [Co(dcpip)3]Cl2 has been reported.Figure optionsDownload full-size imageDownload as PowerPoint slide