FT-IR spectra, vibrational assignments, and density functional calculations of imidazo[1,2-a]pyridine molecule and its Zn(II) halide complexes

Abstract

The geometry, frequency, and intensity of the vibrational bands of imidazo[1,2-a]pyridine (which is abbreviated as impy) were obtained by the density functional theory (DFT) calculations with BLYP, B3LYP, and B3PW91 functionals and 6-31G(d) basis set. The optimized geometric bond lengths and bond angles are in good agreement with the available X-ray data. The infrared spectrum of imidazo[1,2-a]pyridine was computed by the DFT method in order to reproduce the vibrational wavenumbers and intensities with an accuracy, which allows reliable vibrational assignments. Total energy distribution and isotopic shifts have been calculated in order to help for the perfect assignment of the vibrational modes. The zinc halide complexes Zn(impy) 2 X 2 [X = Cl, Br, and I] have also been synthesized. The compounds were characterized using the elemental analysis, FT-IR spectra, and quantum chemical calculations. The geometry optimization of Zn(impy) 2 X 2 yields distorted tetrahedral environment around Zn ion.

Synthesis, Crystal Structure, and Computational Methods of Vanadium and Copper Compounds as Potential Drugs for Cancer Treatment

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New Ionic Cu(II) and Co(II) DACH–Flufenamate Conjugate Complexes: Spectroscopic Characterization, Single X–Ray Studies and Cytotoxic Activity on Human Cancer Cell Lines

“…Complexes 1 and 2 exhibited sharp absorption bands at 3128 cm –1 and 3134 cm –1 , respectively assigned to N–H stretching frequency of flufenamate or DACH ligand coordinated to M(II) centres . The supportive evidence for the metal coordination was gained by presence of ν(M–N) and ν(M–O) bands at 595–427 and 563–425 cm −1 in the far IR region …”

Versatility of CoPcS in CoPcS/TiO2for MB degradation: photosensitization, charge separation and oxygen activation

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