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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. [ABSTRACT FROM AUTHOR]

The compound 9-p-tolyl-9H-carbazole-3-carbaldehyde (HCCD) was synthesized and characterized by X-ray diffraction, FT-IR, FT-Raman and UV–Vis spectra. The X-ray diffraction study showed that HCCD has a Z-configuration. The benzene ring including methyl is twisted from the mean plane of the carbazole group by 59.7(3)°, which is comparable with the calculated result 65° for B3LYP/6-311++G(d, p) method. Vibrational spectra and electronic spectra measurements were made for the compound. Optimized geometrical structure and harmonic vibrational frequencies were computed with B-based DFT (BLYP, B3LYP and cam-B3LYP) methods, and WB-based DFT (WB97, WB97X and WB97XD) methods and ab initio RHF method using 6-311++G(d, p) basis set. Assignments of the observed spectra were proposed. The equilibrium geometries computed by all of the methods were compared with X-ray diffraction results. The absorption spectra of the title compound were computed both in gas phase and in DMF solution using TD-(cam)B3LYP/6-311++G(d, p) and PCM-(cam)B3LYP/6-311++G(d, p) approaches, respectively. The calculated results provide good descriptions of the bands maxima in the observed electronic spectrum. Temperature dependence of thermodynamic parameters in the range of 100–1000 K was determined. The natural atomic hybrids were calculated and discussed. [ABSTRACT FROM AUTHOR]

Highlights: [•] The FT-IR, FT-Raman spectra and UV–Vis of the title compound have been recorded experimentally. [•] Optimized geometry, vibrational frequencies, IR and Raman intensities are obtained with RHF and six DFT methods. [•] The complete assignments of the experimental spectra are performed on the basis of the potential energy distribution (PED). [•] The absorption spectra of the compound were computed both in gas-phase and in DMF solution. [Copyright &y& Elsevier]

Highlights: [•] The FT-IR, FT-Raman spectra and UV–vis of the title compound have been recorded experimentally. [•] Optimized geometry, vibrational frequencies are obtained with six DFT methods. [•] The complete assignments of the experimental spectra are performed on the basis of PED. [•] The HOMO and LUMO energies have been calculated. [•] The absorption spectra of the compound were computed both in gas-phase and in H2O solution. [Copyright &y& Elsevier]