Photocatalytic degradation of sulfamethoxazole in aqueous solution using a floating TiO2-expanded perlite photocatalyst

Sulfamethoxazole (SMZ) adsorption by a series of amine-modified polystyrene–divinylbenzene resins (PSA/B/C/D) was investigated. All resins showed a similar pH dependent adsorption of SMZ but their capacities were linearly related with the contents of primary amines (—NH2) rather than secondary amines (—NH—). Mechanisms of SMZ adsorption by PSA (highest —NH2 content) were discussed as an example. Due to comparable pKa, H-bonding interactions of —NH20 with SMZ0 (regular H-bond) and SMZ– (negative charge-assisted H-bond, (—)CAHB) successively contributed most adsorption (pH 4–9). At weakly acidic pH, —NH20 was partially protonated and electrostatic attraction between —NH3+ and SMZ– occurred concurrently, but could be hindered by increased loading of SMZ0. Hydrophobic/ π–π interactions were not major mechanisms as phenanthrene and nitrobenzenes had little effect on SMZ adsorption. At alkaline pH, where SMZ– and —NH20 prevailed, adsorption was accompanied by the stoichiometric (∼1.0) proton exchange with water...

High Adsorption of Sulfamethoxazole by an Amine-Modified Polystyrene–Divinylbenzene Resin and Its Mechanistic Insight

Photocatalytic oxidation of sulfamethoxazole in the presence of TiO2: Effect of matrix in aqueous solution on decomposition mechanisms

Polymer complexes. LXIX. Some divalent metal(II) polymer complexes of potentially bidentate monomer N-[4-(5-methyl-isoxazol-3-ylsulfamoyl)-phenyl]-acrylamide: Synthesis, spectroscopic characterization, thermal properties, antimicrobial agents and DNA studies

Investigations on 2-(4-Cyanophenylamino) acetic acid by FT-IR,FT-Raman, NMR and UV-Vis spectroscopy, DFT (NBO, HOMO-LUMO, MEP and Fukui function) and molecular docking studies.

Molecular structure, vibrational spectra, NMR and UV spectral analysis of sulfamethoxazole.

Quantum computational, spectroscopic investigations on 6-aminobenzimidazole by DFT/TD-DFT with different solvents and molecular docking studies

Quantum mechanical and spectroscopic (FT-IR, FT-Raman, 13C, 1H and UV) investigations of antiepileptic drug Ethosuximide.

Fourier transform infrared (FT-IR) and Fourier transform Raman (FT-Raman) spectra of 3,4-dihydroxy-l-phenylalanine (3,4-DPA) in solid phase were recorded and analysed in this research. Along with this, the IR spectra in CHCl3 and the use of acetone as solvents of 3,4-DPA were also recorded. The equilibrium geometry, bonding features and harmonic vibrational frequencies were investigated with the help of density functional theory (DFT) method. The 1H and 13C nuclear magnetic resonance chemical shifts of the molecule were calculated using the gauge including atomic orbital method and compared with experimental results. Stability of the molecule arising from hyperconjugative interactions and charge delocalisation was analysed using natural bond orbital analysis. The results show that charge in electron density (E D) in the σ* and π* antibonding orbitals and second-order delocalisation energies E(2) confirms the occurrence of intramolecular charge transfer within the molecule. UV–vis spectrum of the compound ...

Molecular structure and spectroscopic (FT-IR, FT-Raman, 13C, 1H NMR and UV) studies of 3,4-dihydroxy-l-phenylalanine using density functional theory

Structural, vibrational, electronic and NMR spectral analysis of 3-chloro-6-methoxypyridazine by DFT calculations.

S.P. Vijaya Chamundeeswari

Papers

Molecular structure, vibrational spectra, NMR and UV spectral analysis of sulfamethoxazole.

Quantum computational, spectroscopic investigations on 6-aminobenzimidazole by DFT/TD-DFT with different solvents and molecular docking studies

Quantum mechanical and spectroscopic (FT-IR, FT-Raman, 13C, 1H and UV) investigations of antiepileptic drug Ethosuximide.

Molecular structure and spectroscopic (FT-IR, FT-Raman, 13C, 1H NMR and UV) studies of 3,4-dihydroxy-l-phenylalanine using density functional theory

Structural, vibrational, electronic and NMR spectral analysis of 3-chloro-6-methoxypyridazine by DFT calculations.