title: 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, 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.
authors.affiliation: College of Chemistry and Chemical Engineering, Nanjing Tech University, Nanjing 210009, PR China; Huaian Key Laboratory for Photoelectric Conversion and Energy Storage Materials, School of Chemistry and Chemical Engineering, Huaiyin Normal University, Huai'an 223300, Jiangsu, PR China.
authors.forename: Yiwei
authors.initials: Y
authors.lastname: Wang
authors.affiliation: Huaian Key Laboratory for Photoelectric Conversion and Energy Storage Materials, School of Chemistry and Chemical Engineering, Huaiyin Normal University, Huai'an 223300, Jiangsu, PR China.
authors.forename: Yu
authors.initials: Y
authors.lastname: Zhang
authors.affiliation: College of Chemistry and Chemical Engineering, Nanjing Tech University, Nanjing 210009, PR China.
authors.forename: Dunru
authors.initials: D
authors.lastname: Zhu
authors.affiliation: Huaian Key Laboratory for Photoelectric Conversion and Energy Storage Materials, School of Chemistry and Chemical Engineering, Huaiyin Normal University, Huai'an 223300, Jiangsu, PR China.
authors.forename: Kuirong
authors.initials: K
authors.lastname: Ma
authors.affiliation: Huaian Key Laboratory for Photoelectric Conversion and Energy Storage Materials, School of Chemistry and Chemical Engineering, Huaiyin Normal University, Huai'an 223300, Jiangsu, PR China.
authors.forename: Haiwei
authors.initials: H
authors.lastname: Ni
authors.affiliation: Huaian Key Laboratory for Photoelectric Conversion and Energy Storage Materials, School of Chemistry and Chemical Engineering, Huaiyin Normal University, Huai'an 223300, Jiangsu, PR China.
authors.forename: Guodong
authors.initials: G
authors.lastname: Tang
keywords: Density functional theory (DFT); Electronic spectra; NBO; NLO; Vibrational spectra; [Co(dcpip)(3)]Cl(2)