Gemini surfactant corrosion inhibitor (CI) is one type of CI mainly used in mitigating corrosion in the complex system of oil/gas production industries. Computer modeling methods such as density functional theory (DFT) calculation and molecular dynam...
Ketoprofen is a representative of the group of non-steroidal anti-inflammatory drugs widely used in modern medical therapy. The intramolecular dynamics of ketoprofen are of particular importance, since the mobility of its main structural fragments is...
Aldehyde condensation is a reaction step in the oxidization of a lubricant base stock into high-molecular-weight products, forming sludge and a paint film, which lead to the failure of lubricating oil. Calculations on the basis of the density functio...
Electrocatalytic reduction of carbon dioxide to produce usable products and fuels such as alkanes, alkenes, and alcohols, is a very promising strategy. Recent experiments have witnessed great advances in precisely controlling the synthesis of single...
Adhering to the principles of green analytical chemistry (GAC) is crucial for advancing sample pretreatment. In this work, we developed a green in-tube solid-phase microextraction (IT-SPME) material utilizing non-toxic cyclodextrin and zwitterionic p...
A unprecedented hetero-bimetallic 3d-4f BDC-salamo-based coordination polymer, [(L)Ni(BDC)Gd(NO3)(DMF)] was prepared and validated via elemental analyses, IR and UV–Visible absorption spectra, DFT calculation, and X-ray crystallography. The six...
Novel xanthine and imidazolone derivatives were synthesized based on oxazolone derivatives 2a-c as a key intermediate. The corresponding xanthine 3-5 and imidazolone derivatives 6-13 were obtained via reaction of oxazolone derivative 2a-c with 5,6-di...
This study investigates the coordination chemistry of the tetradentate pyridine-containing 12-membered macrocycles L1-L3 towards Platinum Group metal ions PdII, PtII, and RhIII. The reactions between the chloride salts of these metal ions and the thr...
The series of iridium(III) complexes, [Ir(ppy)2(RCOCHCOR′)], with R = CH3 and R′ = CH3 (1), Rc (2), and Fc (3), as well as R = Rc and R′ = Rc (4) or Fc (5), and R = R′ = Fc (6), ppy = 2-phenylpyridinyl, Fc = FeII(η5–...
Density functional theory (DFT) calculations allow us to reproduce the SERS (surface-enhanced Raman scattering) spectra of molecules adsorbed on nanostructured metal surfaces and extract the most information this spectroscopy is potentially able to p...
Three crystalline N-trimethyltriindoles endowed with different functionalities at 3, 8 and 13 positions (either unsubstituted or with three methoxy or three acetyl groups attached) are investigated, and clear correlations between the electronic natur...
In the antioxidant activity of quercetin (Q), stabilization of the energy in the quercetin radical (Q•) by delocalization of the unpaired electron (UE) in Q• is pivotal. The aim of this study is to further examine the delocalization of the...
Two new Zn(II) complexes with tridentate hydrazone-based ligands (condensation products of 2-acetylthiazole) were synthesized and characterized by infrared (IR) and nuclear magnetic resonance (NMR) spectroscopy and single crystal X-ray diffraction me...
Intermetallic alloys based on A15-type compounds, including cubic Ti3Sb, attract increasing interest due to their tunable electronic properties and potential for surface-related functional applications. Here, the interaction of nitrogen with Ti3Sb is...
The novel coronavirus, COVID-19, caused by SARS-CoV-2, is a global health pandemic that started in December 2019. The effective drug target among coronaviruses is the main protease Mpro, because of its essential role in processing the polyproteins th...
N-(4-((3-Methyl-1,4-dioxo-1,4-dihydronaphthalen-2-yl)selanyl)phenyl)acetamide (5), C19H15NO3Se, was prepared in two steps from 4,4′-diselanediyldianiline (3) via reduction and subsequent nucleophilic reaction with 2-methyl-3-bromo-1,4-naphthale...
The supramolecular structure of the crystal products–N-[2-chloro-2-(silatranyl)ethyl]-4-nitro-benzenesulfonamide 4d and N-chloro-N-[2-chloro-1-(silatran-1-yl-methyl)ethyl]benzene-sulfonamide 5a was established by X-ray diffraction analysis data...
Two groups of coumarin derivatives, 4-methyl-2-oxo-2H-chromen-7-yl 4-alkoxybenzoates (coumarin esters), In, and 4-methyl-2-oxo-2H-chromen-7-yl 4-(2-(4-alkoxyphenyl)diazenyl) benzoates (coumarin azoesters), IIn, were synthesized and investigated for t...
The crystal and molecular structures of three new thiosemicarbazones, 2-[1-(2-hydroxy-5-methoxyphenyl)ethylidene]-N-methyl-hydrazinecarbothioamide monohydrate (1), 2-[1-(2-hydroxy-5-methoxyphenyl)ethylidene]-N-ethyl-hydrazinecarbothioamide (2) and 2-...
The synthesis and multi-step spectroscopic characterization of diastereomeric 3-spiro-1,2,4-trioxolanes obtained by Griesbaum co-ozonolysis of sitostanone O-methyl oxime with two types of fluorinated ketones are reported. The reaction furnished four...
Due to its conjugated structure, 1,4,6,8-tetrakis((E)-2-(thiophen-2-yl)vinyl)azulene (L) has a high potential for nonlinear optics and coloring. This compound was studied electrochemically using cyclic voltammetry, pulse differential voltammetry and...
Flavonoids from natural products are well-identified as potential antiviral agents in the treatment of SARS-CoV-2 (COVID-19) infection and related diseases. However, some major species of flavonoids from Chinese traditional folk medicine, such as of...
The large numbers of ion exchange resins used in various industries (food, pharmaceutitics, mining, hydrometallurgy), and especially in water treatment, are based on cross-linked polystyrene and divinylbenzene copolymers with functional groups capabl...
A pyridylpyrazole bearing a hydroxyethyl substituent group has been synthesized by condensation of (Z)-4-hydroxy-4-(pyridin-2-yl)but-3-en-2-one with 2-hydroxyethylhydrazine. The compound was well characterized and its structure confirmed by single cr...
Treating [Ru(PPh3)3Cl2] with the amine 2-picolylamine (Picam) ligand in a 1:1 molar ratio, the Ru(II) complex trans-Ru(PPh3)2(Picam)Cl2 (1) is obtained in methylene chloride and can be isolated as a pure solid compound. The single-crystal structure o...
In this study, comparative analysis of calculated (GIAO method, DFT level) and experimental 31P NMR shifts for a wide range of model palladium complexes showed that, on the whole, the theory reproduces the experimental data well. The exceptions are t...
A calculation program based on the density functional theory (DFT) is applied to study the structural, mechanical, and electronic properties of TiV alloys with symmetric structure under high pressure. We calculate the dimensionless ratio, elastic con...
Indole-arylpiperazine derivatives have exhibited good selectivity for the α1A-adrenoceptor, but the structure-activity-binding mechanism relationship remains unclear. In the current study, three compounds (1, 2 and 3) were investigated through single...
Thiolate-protected metal nanoclusters have highly size- and structure-dependent physicochemical properties and are a promising class of nanomaterials. As a consequence, for the rationalization of their synthesis and for the design of new clusters wit...
Since its inception, chemistry has been predominated by the use of temperature to generate or change materials, but applications of pressure of more than a few tens of atmospheres for such purposes have been rarely observed. However, pressure is a ve...
Conch pearl is a calcareous concretion produced by the Queen conch mollusk and is of extremely high economic value. Its attractive pink color has remained a mystery for hundreds of years. This difficulty limits the development of cultivation and pres...
The crystal structure of the ferromagnetically-coupled CuII3−pyrazolato complex, (Bu4N)2[Cu3(μ3-Cl)2(μ-4-NO2-pz)3Cl3] (1a, pz = pyrazolato anion), was originally determined in the triclinic P-1 space group. By varying the recrystallization solvent an...
In an effort to improve and achieve biologically active anticancer agents, a novel series of 1,2,3-triazole-containing hybrids were designed and efficiently synthesized via the Cu-catalyzed azide-alkyne cycloaddition (CuAAC) reaction of substituted-a...
Two tetradentate dibasic chelating Schiff base iron (III) chelates were prepared from the reaction of 2,2′-((1E,1′E)-(1,2-phenylenebis(azanylylidene))bis(methanylylidene))bis(4-bromophenol) (PDBS) and 2,2′-((1E,1′E)-((4-chloro-1,2-phenylene)bis(azany...
Ionic liquids are good candidates as the main component of safe electrolytes for high-energy lithium-ion batteries. The identification of a reliable algorithm to estimate the electrochemical stability of ionic liquids can greatly speed up the discove...
Titanium dioxide (TiO2) has been proven to be an excellent material for mitigating the continuous impact of elevated carbon dioxide concentrations. Carbon doping has emerged as a promising strategy to enhance the CO2 reduction performance of TiO2. In...
Five-membered rings are of particular interest, due to their presence in some of the most common molecules in chemistry and biology. Despite their apparent simplicity, the structural resolution of these rings is complex, due to their inherent conform...
The homoleptic cationic complex formed by reacting suitable manganese(II) salts with 2,2′-bipyridine-1,1′-dioxide (bipyO2) has been subjected to several studies in the past because of its peculiar absorption and electrochemical features....
Pyrrolidinium-based ionic liquids with anions of the per(fluoroalkylsulfonyl)imide family are particularly interesting for their use as electrolytes in lithium batteries. These ions have several geometric isomers and the presence of different ion con...
The crystal and molecular structures of the title compounds, phenyl quinoline-2-carboxylate and 2-methoxyphenyl quinoline-2-carboxylate, two new derivatives of quinolone-2-carboxylic acid, are reported and confirmed by single crystal X-ray diffracti...
In the thermochemical sulfur–iodine water splitting cycle for hydrogen production, the hydrogen iodide (HI) decomposition reaction serves as the rate-determining step, and its high efficiency relies on the precise design of active sites on the...
The objective of this study was to synthesize thiazoline-2-thione derivatives (1a, 2b, 3c and 4d) and examine their anti-inflammatory properties as potential alternatives to Aspirin (NSAID), which is known for its side effects, including liver damage...
Polymorphism is a prevalent occurrence in pharmaceutical solids and demands thorough investigation during product development. This paper delves into the crystal growth and structure of a newly synthesized polymorph (TPT)2[CoII(NCS)4], (1), where TPT...
The stereoisomers (E)-2,2-dimethyl-4-(4-subsitutedstyryl)-2,3-dihydro-1H-[1,5]-benzodiazepine 3(a–d) were synthesized via the condensation reaction of 2,2,4-trimethyl-2,3-dihydro-1H-1,5-benzodiazepine (BZD) 1 with the benzaldehyde derivatives 2...
In the search for solutions to the global health threat posed by antimicrobial resistance, the development of new compounds is crucial. In this context, the in vitro testing of known indolizinoquinolinedione analogs 1–7 revealed that N,N-syn re...
Bacterial nanocellulose (BC)-based composites containing poly(2-hydroxyethyl methacrylate) (PHEMA), poly(methacroylcholine chloride) (PMACC) or poly(methacroylcholine hydroxide) (PMACH) were characterized by inelastic neutron scattering (INS) spectro...
Metronidazole is an antibiotic used to treat Helicobacter pylori, a bacterium responsible for chronic infections in humans that cause gastric inflammation, ulcers, and cancer. However, its long-term administration is limited by toxicity and increased...
Polydentate ligands are used for thermodynamic stabilization of tetrylenes—low-valent derivatives of Group 14 elements (E = Si, Ge, Sn, Pb). This work shows by DFT calculations how the structure (the presence or absence of substituents) and typ...
The tetrafluoroborate salt of the cationic Cu(I) complex [Cu(CHpz3)(PPh3)]+, where CHpz3 is the tridentate N-donor ligand tris(pyrazol-1-yl)methane and PPh3 is triphenylphosphine, was synthesized through a displacement reaction on the acetonitrile co...
Surface-Enhanced Raman Spectroscopy (SERS) was employed as a spectroscopic tool to detect Bisphenol A (BPA), a building block in polycarbonate and epoxy resins or an additive in other polymer plastics like PVC, which has an endocrine disruptor effect...
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