Spectroscopic (FT-IR, FT-Raman) investigations, quantum chemical calculations, ADMET and molecular docking studies of phloretin with B-RAF inhibitor

Corrosion Inhibition of Mild Steel in Hydrochloric Acid Environments ContainingSonneratia caseolarisLeaf Extract

“…For the inhibited surfaces, the bands at approximately 1440, 1485, and 1599 cm −1 are assigned to aromatic compounds; the substituent groups could be attributed to the bands in the 650−1000 cm −1 region; 39 the bands at approximately 500−800 and 1616 cm −1 are assigned to C−C aliphatic chains and C−C rings, respectively; and the CC ring, CH 3 , CH bending, and C−O−C are also assigned to the bands at approximately 1577, 1446, 1301, and 1238 cm −1 . 40,41 These observed peak intensities were enhanced with increasing SCLE up to 2500 ppm, suggesting the evident adsorption of the SCLE species on the steel surface. To confirm the SEM and Raman results as well as the adsorption behavior of the SCLE component, XPS was also performed on the uninhibited and inhibited steel surfaces, and the results are given in Figure 9.…”

“…This result indicated that lepidocrocite (γ-FeOOH) can be identified at bands at approximately 249, 381, 650, 840, 1051, and 1303 cm –1 in all specimens, which is consistent with previous work. , The enrichment of Fe 2 O 3 bands at approximately 222, 300, 400, 500, 700, and 1318 cm –1 and Fe 3 O 4 bands at approximately 550, 675, and 1460 cm –1 were observed for the uninhibited steel surface, and these peak intensities decreased for the inhibited steel surfaces with increasing SCLE concentrations. For the inhibited surfaces, the bands at approximately 1440, 1485, and 1599 cm –1 are assigned to aromatic compounds; the substituent groups could be attributed to the bands in the 650–1000 cm –1 region; the bands at approximately 500–800 and 1616 cm –1 are assigned to C–C aliphatic chains and C–C rings, respectively; and the CC ring, CH 3 , CH bending, and C–O–C are also assigned to the bands at approximately 1577, 1446, 1301, and 1238 cm –1 . , These observed peak intensities were enhanced with increasing SCLE up to 2500 ppm, suggesting the evident adsorption of the SCLE species on the steel surface. To confirm the SEM and Raman results as well as the adsorption behavior of the SCLE component, XPS was also performed on the uninhibited and inhibited steel surfaces, and the results are given in Figure .…”

Quantum chemical calculations, spectroscopic studies and molecular docking investigations of the anti-cancer drug quercitrin with B-RAF inhibitor

“…The Quercitrin, which is found to be more stable, pertains to C1 point symmetry. The DFT method is used to estimate the vibrational spectroscopic studies with a basis set of 6–311++G(d, p), which has a scaling factor of 0.961 and its PED % is calculated [ 27 ]. Table 2 illustrates the theoretical and experimental vibrational variables of the quercitrin.…”

Donor Functionalized Perylene and Different π-Spacers Based Sensitizers for DSSC Applications - A Theoretical Approach

“…The HOMO values of all the sensitizers are above the CBE of semiconductor (-4.0 eV) and LUMO values are below the redox electrolyte (-4.8eV)[49,50]. The π-spacer of the sensitizers is extended due to inclusion of thiophene and cyanovinyl group and change the con guration of the π-spacer is decrease the energy gap.…”

“…The HOMO and LUMO energy values and energy gap of the PER, DM-PER and DMA-PER sensitizers in gas phase and DMF phase is summarized in the Table3and energy gap of the sensitizers is illustrated in Fig.4. The HOMO values of all the sensitizers are above the CBE of semiconductor (-4.0 eV) and LUMO values are below the redox electrolyte (-4.8eV)[49,50]. The π-spacer of the sensitizers is extended due to inclusion of thiophene and cyanovinyl group and change the con guration of the π-spacer is decrease the energy gap.…”