Showing papers in "Journal of Molecular Structure in 2018"

TL;DR: This study contains novel a serie synthesis of N-heterocyclic carbene (NHC) precursors that 2-hydroxyethyl substituted that effectively inhibited the α-glycosidase, cytosolic carbonic anhydrase I and II isoforms, butyrylcholinesterase (BChE) and acetylcholinease (AChE).

TL;DR: In this paper, several computational techniques are used to obtain information about reactive properties of two pyrazole derivatives, CPMHP-I and CFHMP-II, including density functional theory (DFT) calculations, molecular dynamics simulations and molecular docking.

TL;DR: In this article, the structural, photocatalyst, optical, and magnetic properties of NiO-NPs have been investigated by FTIR, UV-Vis, XRD, FESEM, EDX, VSM, and TGA/DTG.

TL;DR: In this article, the adsorption behavior and inhibition mechanism of five synthesized bis-azo dye (BAD) derivatives on the corrosion of iron in aerated HNO3 and NaOH were investigated by performing potentiostatic polarization, weight loss (WL), thermometric and UV-visible spectra measurements.

TL;DR: In this article, the authors investigated the molecular structure, vibrational assignments, bonding and anti-bonding nature, nonlinear optical, electronic and thermodynamic nature of the molecule and found that the target molecule was found to fit well with Centromere associated protein inhibitor using molecular docking techniques.

TL;DR: An eco-friendly, biogenic synthesis of copper oxide nanoparticles (CuO NPs) using Bauhinia tomentosa leaf extract was reported in this article, which was performed by XRD, UV-Vis spectroscopy, TEM, EDAX and FTIR analysis.

TL;DR: In this paper, three new Schiff base ligands were synthesized by the reaction of Salicylaldehyde with semi-aromatic diamines, prepared by the reduction of corresponding dinitro-compounds, and were further used for the formation of complexes with Cu(II) metal ion.

TL;DR: In this article, the anti-corrosion behavior of sodium alginate (SA) on copper in the 1 1/M hydrochloric medium was carried out using weight loss and electrochemical measurements.

TL;DR: In this paper, density functional theory (DFT) calculations and molecular dynamic simulations are applied to further explain the anti-corrosion mechanism of CBAT on mild steel (MS) in 1 M hydrochloric acid solution.

TL;DR: In this paper, the synthesis, characterization and biological study of new nickel (II), palladium (II, and platinum (II) complexes with sulfamethoxazole ligand used in pharmaceutical field, were reported.

TL;DR: In this article, the effect of (6R,7R)-7-[[(2R)-2-amino-2-cyclohexa-1,4-dien-1-ylacetyl]amino]-3-methyl-8-oxo-5-thia 1-azobicyclo[4.2]

TL;DR: Two-trace two-dimensional (2T2D) correlation spectroscopy, where a pair of spectra are compared as 2D maps by a form of cross correlation analysis, is introduced in this article.

TL;DR: In this article, two new sequences of Gemini di-quaternary ammonium salts were synthesized characterized by FTIR and 1HNMR spectroscopic techniques and evaluated as corrosion inhibitor for X-65 steel dissolution in deep oil wells formation water saturated with CO2.

TL;DR: In this article, the synthesis of 2-(4-hydroxyphenyl)ethyl and 2-nitrophenyl)-ethyl substituted benzimidazolium salts (1, 2a-g, and 3a-f) was reported.

TL;DR: In this paper, a rapid green synthetic approach for the production of gold nanoparticles (AuNPs) using microwave irradiation, in which Annona squamosa L (AS) fruit waste extract served as a sole agent for both reduction and stabilization.

TL;DR: In this article, α-aminophosphonate (α-APD) and Schiff base (E-NDPIMA) derivatives have been prepared and their structures ware proved by IR, UV-Vis, 1H, 13C and 31P NMR spectroscopy.

TL;DR: In this paper, three different montmorillonites (Mts) labeled K10, KSF and SWy-3 were analyzed by X-ray diffraction and ATR/FTIR spectroscopy.

TL;DR: The synthesized quinoline-3-carbonitrile derivatives have low ability to penetrate BBB, good to moderate aqueous solubility and non-inhibitory effect against CYP2D6, and the synthesized compounds were analyzed for their ADMET properties.

TL;DR: In this article, a novel Sulfonamide-Tricyanofuran-Hydrazone (SULFATCFH) disperse dyes containing the sulfa drug nucleus and bearing a hydrazone recognition moiety were synthesized.

TL;DR: In this article, the effect of various polymeric capping agents such as Tween 80, Tween 20 and PEG on the shape and size of YbVO4/NiWO4 nanocomposites were investigated.

TL;DR: In this paper, the adsorption of As(III and As(V) on manganese ferrite nanoparticles (NPs) was studied by co-precipitation and EDX elemental analysis was performed.

TL;DR: In this paper, the authors used FT-IR and FT-Raman techniques to investigate the spectroscopic properties of 4-(2-chlorophenyl)-2-ethyl-9-methyl-6H-thieno [3,2- f ] [1,2,4] triazolo [4,3-a ] [ 1,4]-diazepine.

TL;DR: In this article, a Sulfadiazine-Ortho-Vanillin Schiff base namely (E)-4-((2-hydroxy-3-methoxybenzylidene)amino) N-(pyrimidin-2-yl)benzene-sulfonamide (BS) was synthesized.

TL;DR: In this paper, the authors evaluated the antimicrobial activity of silver nanoparticles (AgNPs) after their green synthesis by means of a Solanum trilobatum bark extract.

TL;DR: In this article, the 2B3CP molecule with Adrenaline uptake inhibitor (PDB ID: 2AN5) protein act as neurotransmitter for Central nervous system (CNS) drug discovery.

TL;DR: In this paper, a quantum mechanical approach was carried out on the title compound to study the vibrational spectrum, the stability of the compound, the intermolecular and intramolecular interactions by using density functional theory (DFT) with B3LYP 6-311++G(d,p) basis set.

TL;DR: A comprehensive survey of 2D correlation spectroscopy (2D-COS) applications is presented in this paper to showcase new progresses in 2D COS field for the last two years.

TL;DR: In this paper, the experimental and theoretical FT-IR, FT-Raman, 1H NMR, 13C NMR and UV-Vis spectral studies on 2-(4,6-dimethyl-1-benzofuran-3-yl) acetic acid (2DBAA) have been performed.

TL;DR: In this article, a new dioxouranium (VI) heterochelates with neutral bidentate compounds (Ln) have been synthesized, and the ligands and their complexes were confirmed and characterized by elemental analysis, 1H NMR, UVVis, IR, mass spectroscopy, X-ray diffraction and thermogravimetric analysis.

TL;DR: In this article, experimental and theoretical studies on the optimized geometrical structure, electronic and vibrational characteristics of (+)-(S)-2-(6-methoxynaphthalen-2-yl) propanoic acid are presented employing B3LYP/6-311++G (d,p) basis set.