Infrared and Raman spectra, DFT investigation of the tautomerism, conformational equilibrium, structure and vibrational assignment of 1-(2-benzothiazolyl)-3-methyl pyrazol-5-one

A new glassy carbon surface covered with 1-(2-benzothiazolyl)-3-methyl pyrazol-5-one and its characterization

“…C=N stretching vibration [6] was observed at 1596 and 1521 cm −1 in solid B3MP spectrum and only one band at 1517 cm −1 in the surface spectrum. The strong band observed at 1229 cm −1 in solid B3MP spectrum was assigned to C-N stretching vibration.…”

“…The C-H stretching vibrations on aromatic ring were exhibited in B3MP at the regions 3070-3052 cm −1 but these vibrations weren't observed in surface spectrum suggesting that there were π-π interactions between the aromatic ring and the graphitic rings systems of the GC [24]. Aliphatic C-H bands were also recorded at 2872-2991 cm −1 for solid B3MP and 2843-2960 cm −1 for surface film [6].…”

“…The infrared bands from B3MP in the solid state observed at 1650 and 1622 cm −1 were assigned to C=O stretching and C=C stretching, respectively [6]. Surface spectrum has a broad and weak band with a frequency shift in this region at about 1619 cm −1 in the surface spectrum assigned to C=C group but it was not correctly detected because of overlapping.…”

“…In addition to their analgesics and antipyretics impacts, they possess biological properties such as antimicrobial [2], antitumor [3], anti-inflammatory [4]. They have also been utilized as analytical reagents [5] to extract and separate different metal ions [6]. Their applications have been found in other areas, such as sensors [7][8].…”

Vibrational assignments, spectroscopic investigation (FT-IR and FT-Raman), NBO, MEP, HOMO‒LUMO analysis and intermolecular hydrogen bonding interactions of 7-fluoroisatin, 7-bromoisatin and 1-methylisatin ‒ A comparative study

“…The characteristic parameters such as the total energy, ZPE corrected energy, relative energy and dipole moment calculated are given in Table 1. The relative abundances Ni (the population of the different structures) of the possible tautomers or conformers found were calculated using the Boltzmann distribution [53,54]:…”