Abstract
The optimized geometry, vibrational wavenumbers, 1H and 13C chemical shift values of 1,3-bis(4-benzamido)triazene, BBT, in the ground state were computed with the Hartree-Fock (HF) and density functional theory method (PBE1PBE) with 6-311+G(2d,p) basis set. The harmonic vibrational wavenumbers of BBT were calculated and the scaled values were compared with the experimental FT-IR spectra. A detailed interpretation of the NMR spectra of BBT was reported. The calculated data are in reasonably good agreement with experimental measurements. Moreover, the log P value was estimated with ChemBioOffice Ultra 11.0, ACD/LogP, and ALOGPS programs.
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Ghalebsaz-Jeddi, N., Vessally, E. Vibrational studies, NMR analysis, modeling of electronic and thermodynamical parameters of 1,3-bis(4-benzamido)triazene. Russ. J. Phys. Chem. 90, 1391–1404 (2016). https://doi.org/10.1134/S0036024416070104
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DOI: https://doi.org/10.1134/S0036024416070104