Molecular conformational analysis, vibrational spectra, NBO, NLO analysis and molecular docking study of bis[(E)-anthranyl-9-acrylic]anhydride based on density functional theory calculations

Green synthesis of aryl‐(4‐oxo‐1,2‐dihydroquinazolin‐4‐yl‐methylene) pyrazole‐TiO2 nanoparticles as dyes removable for waste water treatment

“…7 The change of the pH of the solution will change the charge of the catalyst surface; thus, we estimated the point of zero charge (PZC) of the assynthesized QPP/TiO 2 photocatalyst using the facile pH drift method. 13,33 Charge of the QPP/TiO 2 will be negatively charged at pH > 5 and positively charged at pH < 5, which in a good accordance with the reported PZC range of TiO 2 in the literature. 28 Then, the effect of pH has been investigated in the range of pH 2-12 under UV-A irradiation, while other factors are remained constant: [Cat] = 1 g/L and [RB] = 1 Â 10 À5 M; the observed rate constants and the corresponding correlation factors (R 2 ) are listed in Table 4.…”

“…Using tetramethyl silane (TMS) as an internal standard in deuterated dimethyl sulfoxide, 1 H-NMR and 13 C-NMR spectra (ppm) were recorded at 300 and 75 MHz on a GEMINI NMR spectrometer (GEMINI, Manufacturing & Engineering Inc., Anaheim, CA, USA) at Cairo University. Patterns of X-ray diffraction (XRD) were recorded in the range of 4-90 utilizing a Cu K radiation source (=0.15406 nm, 30 mA, 40 kV) and a Panalytical X'pert PRO MPD X-ray diffractometer in continuous scanning mode.…”

“…Thus, methyl iodide (MI), isopropanol (i-PrOH), methyl viologen (MV), and p-benzoquinone (p-BQ) were separately examined as specific scavengers for the trapping of h þ VB , OH Á , e À CB , and O :À 2 , respectively. 7,13,36 The concentrations of the scavengers were kept constant (1 Â 10 À5 M) upon the comparison, as displayed in Figure 14, while keeping the other parameters to be constant ([Cat] = 1 g/L, pH = 4, [RB] = 1 Â 10 À5 M). It was found that the lowest activity was observed in the presence of p-benzoquinone indicating the O :À 2 radicals are the most producible reactive species in the photodegradation of RB using the as-fabricated QPP/TiO 2 nanoparticles.…”

Vibrational analysis and chemical activity of paracetamol–oxalic acid cocrystal based on monomer and dimer calculations: DFT and AIM approach

“…The NBO analysis provides an accurate method for studying interactions, intramolecular and intermolecular hydrogen bonding and provides an efficient basis for evaluating charge transfer or hyperconjugative interaction in molecular systems. 54 First order density matrix of the ab initio calculations was extracted to develop a unique set of atomic hybrids and bond orbital's which leads to "Lewis structure". It helps to understand the bonding in molecules.…”

Combined spectroscopic and quantum chemical studies of ezetimibe

“…Docking of small compounds into the binding sites of the receptors and estimating the binding affinity is an important part of drug designing process [75]. Literature study reveals that NPC1L1 is the molecular target of the cholesterol lowering drug EZT and mediates the intestinal absorption of cholesterol [1].…”