Preparation and Morphology Studies of Nano Zinc Oxide Obtained Using Native and Modified Chitosans

Nano zinc oxide (ZnO) with moderate surface area and high pore volume were prepared using a facile preparation method. Chitosan was utilized as both chelating and structure directing agent. The application of chitosans in this study suggested that even biowastes can be served in a productive manner economically. The surface modification of chitosan was carried out in order to increase the interaction between chitosan and zinc ions. The effect of sodium chloroacetate and isopropyl alcohol on the surface modification process was also explored. FT-IR (Fourier transform-infrared spectrometer) and TGA (Thermogravimetric analyses) analyses revealed that modified chitosans are more stable than those of unmodified chitosan. Among surface modified chitosans, CMC1 (1.5 M sodium chloroacetate and 75% isopropyl alcohol) showed enhanced surface properties. Freundlich adsorption isotherms as preliminary studies confirmed that modified chitosan showed enhanced interaction with zinc ions. The interaction of zinc salt with chitosans produced a zinc-chitosan polymer. This finally cleaved upon calcination to produce nano ZnO. The effects of different calcination temperatures indicated that 450 °C is the optimum calcination temperature to produce the nano ZnO with favored surface area (15.45 m2/g) and pore size (221.40 nm). SEM (Scanning electron microscope) and TEM (Transmission electron microscope) of ZnO indicated that uniform particle and shape distributions were obtained at low calcination temperature (450 °C)

A comprehensive study on the mechanism for controlled synthesis of ZnO-based nanomaterials via various polysaccharides as chelates

We presented the possible mechanisms regarding to formation of nano ZnO and ZnO/Zn nanocomposite by various polysaccharides as chelates. The same polysaccharide namely corn starch with different modification process led to the difference in the formation of final products. The results indicated surface interaction and the formation of intermediates mainly control the structure of final products. This study has revealed that the selected modification process for polysaccharides is an appropriate method to synthesize the formation of ZnO nanomaterials of particular interest with controlled composition. Our findings shed light on the optimization of preparation conditions for obtaining the desired final products of interest. Keywords: Polysaccharides, Mechanism, Nano ZnO, ZnO/Zn nanocomposit

Comparison study (experimental and theoretical), hydrogen bond interaction through water, donor acceptor investigation and molecular docking study of 3,3-((1,2-phenylenebis (azaneylylidene)) bis (methaneylylidene)) diphenol

The novel Schiff’s base (CS6) was synthesized and confirmed by various studies. The B3LYP/cc-pVDZ basis set was used for theoretical study and the results indicated that both the theoretical and experimental studies correlated well. The interaction energy of CS6-water complex calculated by using the local energy decomposition analysis was found to be −7.28 kcal/mol. The TD-TFT method was used for the calculation of electronic absorption spectrum. This study confirmed that the observed wavelength and the simulated wavelength in the electronic spectra were almost similar. The electrophilic and nucleophilic attacking sites of the titled compound were identified by using FMO and MEP studies. The highest stabilization energy (30.19 kcal/mol) formed by LP (2) O24 to anti-bonding σ*(C18-C19) was confirmed by the NBO study. The localized and delocalized electrons were confirmed by ELF and LOL studies. The hydrogen bond interaction as well as the physical and chemical properties of CS6 indicated that it showed a moderate similarity to the drugs. The docking study confirmed that the dehydro-L-gulonate decarboxylase inhibitor (1Q6O) could interact with CS6 compound with the binding energy of −5.26 kcal/mol. Communicated by Ramaswamy H. Sarma</p

Trisodium citrate as a potential and eco-friendly corrosion inhibitor of copper in potable water

In this work, the mixture of trisodium cittrate and Zn2+ was used as binary (hetero type) inhibitor for corrosion inhibition of copper metal in potable water. The binary inhibitor system (Zn2+ and trisodium citrate) was used to form hydrophobic surfaces on copper submerged in potable water. Water contact angle (WCA) was found to be 155°4° when the inhibitor was present, whereas it was 84°2° when there was no inhibitor. These observations suggested the development of superhydrophobic layer on the surface of copper in drinkable water. Electrochemical impedance spectroscopy (EIS – AC mode), and potentiodynamic polarization (DC mode) experiments conveyed that the copper surface could be protected by utilizing the mixture of trisodium citrate and Zn2+ in potable water. The morphological studies including SEM (coupled with EDX), AFM, and WCA were evidenced the formulation of a hetero-type inhibitor for the corrosion inhibition of copper in potable water. In this study, the decline in the double-layer capacitance and the rise in the charge transfer resistance were due to the adsorption of inhibitor confirming the development of protective layer, which EIS, SEM, EDX, AFM, and WCA studies also supported. Thus, there was a synergism observed between TSC and Zn2+, and the formulation consisting of TSC and Zn2+ provided 83% of inhibition efficiency (IEp). So, it was suggested that the approach reported in this study could be a simple method for obtaining the superhydrophobic copper surface

Synthesis, topology, molecular docking and dynamics studies of <i>o</i>-phenylenediamine derivative

The N, N’-(1,2-phenylene) bis (1- (4- chlorophenyl) methanimine) (CS4) was synthesized and characterized by infrared (IR), absorption (UV-vis) and NMR (1H and 13C) spectral analyses. The structural parameters, vibrational frequencies, potential energy and the distribution analysis (PED) were calculated by using DFT with the basis set of B3LYP/cc-pVDZ and these spectral values were compared to the experimental values. HOMO and LUMO studied were performed in order to understand the stability and biological activity of the compound. The most reactive sites on the compound were investigated by utilizing MEP energy surface and Fukui function descriptor with the natural population analysis (NPA) of the charges. The study of the natural bond orbitals (NBO) reveals the delocalization of the intramolecular interaction of the charges in the compound. Additionally, topological investigations (ELF, LOL), determination of thermodynamic parameters and noncovalent interaction (NCI) study by using topology (RDG) analysis were also carried out. Finally, the molecular docking and molecular dynamics simulations was carried out by examining against glycosylphosphatidylinositol phospholipase D inhibitor receptor for distinct protein targets (3MZG). Communicated by Ramaswamy H. Sarma</p