Synthesis, crystal and DFT studies of N-(carboxyethyl)-2-methylbenzothiazolium bromide

Add time:07/28/2019    Source:sciencedirect.com

The synthesis of benzothiazolium salt, N-(carboxyethyl)-2-methylbenzothiazolium bromide has been carried out by condensation of 2-methylbenzothiazole and 3-bromopropionic acid in solvent free conditions. The desired compound was obtained in excellent yield and its structural characterization was performed by FTIR, 1H NMR, 13C NMR techniques and XRD-analysis. Further the structural properties of the suitable crystal was obtained and analyzed by single crystal X-ray diffraction analysis indicates that the compound crystallizes in the triclinic space group P-1, with Z = 2 and cell parameters a = 8.6554(3) Å, b = 8.9811(3) Å, c = 9.3168(3) Å, α = 61.237(1)°, β = 71.240(1)°, γ = 72.675(1)°. The molecular structure of the corresponding salt was optimized by Density Functional Theory (DFT) method using B3LYP/6-311G++(d,p) level. The molecular geometrical parameters (bond length. bond angle and dihedral angle) were obtained from the optimized structure. In addition, the IR frequencies were calculated using the same level of theory. The comparisons between the experimental and theoretical values of geometrical parameters and FT-IR vibrational spectra have also been discussed.

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