Theoretical and Experimental Investigation of 2-((4-(Hydroxymethyl)phenyl)(pyrrolidin-1-Yl) Methyl)phenol: Synthesis, Spectroscopic (Ftir, Uv, Nmr) Studies, and Nlo Analysis

PVDF Nanofiber Modified with ZnO Nanowires/Polydopamine for the Treatment of Sewage Containing Heavy Metals, Organic Dyes, and Bacteria

“…Meanwhile, the EDS spectrum shows higher concentrations of Zn, O, and F and lower concentrations of C and N. The additional peak at 2 eV is attributed to the presence of Pt, as detected by EDS (Figure b) . FT-IR spectra show that compared with ZnO-NWs/PVDF, the broad spectrum absorption peak of PDA/ZnO-NWs/PVDF is more obvious in the range of 3500–3200 cm –1 , indicating that the free hydroxyl group is more abundant. , During the synthesis process, the peak intensity decreased gradually with the increase in DA concentration. This may be due to the increase in the amount of PDA polymerization, leading to an increase in the amount of hydroxyl conversion, or the increase in the amount of PDA, inhibiting the vibration of hydroxyl .…”

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“…The FT-IR spectrum of graphene oxide is displayed in Figure 1a in which the bands at wavenumbers higher than 3000 cm -1 exhibited stretching vibrations of hydroxyl groups [32]. The vibrational bands at 2959 and 2825 cm -1 belong to CH aliphatic groups [33].…”

A robust computational quest: Discovering potential hits to improve the treatment of pyrazinamide‐resistant Mycobacterium tuberculosis

“…This choice ensures the accuracy and reliability of our calculations, as the 6–311 + G (d, p) basis set has been proven to predict the electronic structure, binding interactions with biological receptors, and spectroscopic and thermodynamic properties of a variety of organic molecules. 19 , 43 , 44 , 45 , 46 In addition, a dielectric constant was included through the conductor‐like polarizable continuum model (CPCM) to mimic the influence of the electrostatic environment of the drug and improve the calculations. 19 , 47 …”

“…This choice ensures the accuracy and reliability of our calculations, as the 6-311 + G (d, p) basis set has been proven to predict the electronic structure, binding interactions with biological receptors, and spectroscopic and thermodynamic properties of a variety of organic molecules. 19,[43][44][45][46] In addition, a dielectric constant was included through the conductor-like polarizable continuum model (CPCM) to mimic the influence of the electrostatic environment of the drug and improve the calculations. 19,47 The following values were calculated to electronically characterize the compounds: total energy (the total energy of the molecule), binding energy (the interaction energy between all the atoms in the molecule, also known as cohesive energy), highest occupied molecular orbital (HOMO) energy (the energy of the highest occupied molecular orbital), lowest unoccupied molecular orbital (LUMO) (the energy of the lowest unoccupied molecular orbital), band gap and electrophilicity index (ω) were meticulously examined.…”