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(A) The atomic labeling scheme for an asymmetric unit of compound 1. (B) A view of the packing showing layer A of 2-aminobenzothiazolinium nitrate perpendicular to the c axis, hydrogen bonds are shown as dashed lines. (C) A view of the packing showing layer B of 2-aminobenzothiazolinium nitrate perpendicular to the c axis, hydrogen bonds are shown as dashed lines.
Source publication
2-Aminobenzothiazolinium nitrate (1) was characterized by elemental analysis, melting point, IR, 1H NMR, and X-ray crystallography. The driving force for the 2-aminobenzothiazole tautomerism in methanol solution was studied using theoretical calculations. It is suggested that the 2-aminobenzothiazolinium cation is an intermediate product between th...
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Citations
... The inhibitor (ABT) used in this work can exist in two tautomeric forms (Fig. 12): amino (2-aminobenzothiazole) and imino (2-iminobenzothiazole) [44]. Furthermore, the inhibitor can undergo protonation at the nitrogen atom of the amino group in an acidic medium similar to the one used in this work [45]. ...
The inhibitive action of 2-aminobenzothiazole (ABT) on the corrosion of AA6061-T6 was evaluated in 0.5 M HCl by electrochemical techniques. The electrochemical results were validated by theoretical calculations using density functional theory (DFT). ABT showed a mixed inhibitor behaviour with 71–90% inhibition efficiency in the 1 × 10⁻⁴ to 1 × 10⁻³ M concentration range and at 303 to 323 K temperature. The inhibition power of ABT increases with its concentration and rise in the temperature of the medium. The polarization results showed a reduction in corrosion rate and improvement in inhibition performance on increasing ABT concentrations, which reveal the ABT's adsorption on the alloy. The evaluation of kinetic and thermodynamic results revealed that ABT inhibits the AA6061-T6 corrosion by mixed adsorption, following the Langmuir isotherm model. The observed increase in polarization resistance with increased ABT concentrations indicates the attenuation of AA6061-T6 deterioration. Furthermore, the corroded and inhibited specimen's surface scanning is performed to confirm the ABT's adsorption on the alloy sample by scanning electron microscopy (SEM) and atomic force microscopy (AFM) techniques.
Graphical abstract
The quantum chemical properties and experimental spectroscopy of 2-aminobenzothiazole (2-ABT) were explored. DFT(Density functional theory) technique used to calculate different properties of 2-ABTcomputationally. Surface analysis carried out by Hirshfeld, and experimental spectrochemical analysis such as-NMR (¹H-NMR and ¹³C-NMR), FT-IR, and UV-Visible examined experimentally. The B3LYP method with 6-311++G(d,p) basis set was used to obtain the optimal structure that serves as the foundation for all other calculations (vibrational frequency, NBO, NHO, NLO, FMO, and so on). Hirshfeld surface analysis and finger print plots were used to describe the intermolecular interactions on the crystal surface in detail. 2-ABT is stabilized primarily via the creation of H…H/C…H and S…H contacts, according to a Hirshfeld surface analysis of intermolecular interactions. VEDA completed all potential energy distribution assignments. The electron localization function was used to determine binding energy, ellipticity, and isosurface projection using the atom in molecule theory (AIM). The NBO analysis was used to determine the interactions between the donor and the acceptor. The molecule's reactive areas were revealed using Fukui functions and molecular electrostatic potential (MEP). UV-Vis spectrum calculated with different solvents using TD-DFT/IEFPCM techniques. ORCA calculated thermodynamic parameters such as free energy, enthalpy, and entropy at various temperatures. In the excited state, maps of hole and electron density distribution were generated using DMSO and MeOH. The bio-active probability of the chemical was theoretically proven by computing the electrophilicity index. Molecular docking is used to calculate and confirm protein-ligand interactions. The title molecule was also used in medicinal fields and for drug development.
Reaction of silver nitrate with 2‐aminobenzothiazole (abbreviated as Habt) in methanol at 45°C gave mononuclear complex of formula [Ag (Habt)2]NO3•CH3OH. The structure of the complex was characterized by infrared (IR) spectra, single crystal X‐ray diffraction, and elemental analysis. X‐ray diffraction analysis indicated that the title complex was crystallized in the triclinic crystal system with space group P–1, in which silver(I) ion was coordinated to two 2‐aminobenzothiazole ligands through the benzothiazol nitrogen atom. Theoretical study of the complex was carried out by density functional theory (DFT) B3LYP method. The antimicrobial effects of the ligand and its silver(I) complex were evaluated by bio‐microcalorimetry on the growth of Schizosaccharomyces pombe (S. pombe). Some quantitative metabolic parameters, such as growth rate constant (k), maximum heat power (Pmax), inhibition ratio (I), and half inhibition concentration (IC50), were derived from the metabolic power–time curves of S. pombe growth. The half inhibition concentration (IC50) of the ligand was calculated to be 2.58 × 10−3 mol L−1. The complex could strongly influence the lag phase of S. pombe. A silver(I) 2‐aminobenzothiazole complex was prepared and characterized by single crystal X‐ray diffraction. Highest Occupied Molecular Orbital–Lowest Unoccupied Molecular Orbital (HOMO–LUMO) energy gap of the complex is 5.57 eV, which is little larger than that of the ligand (5.43 eV). The inhibitory concentration of the complex is much lower than that of the ligand, and the complex can strongly influence the lag phase of bacteria.
