Mixed chlorometallate ionic liquids (ILs) have been regarded as potential solvents, catalysts, and reagents for many organic processes. The acidity and basicity of these ILs were correlated with theoretically estimated parameters such as electrostati...
Fukui functions are related to electron densities, and their interpretation permits the determination of reactivity of atomic centres. However, negative values cannot be interpreted by an “electron density based” model and represent a phe...
The growing demand for copper, together with the environmental limitations of conventional recovery methods, has intensified the search for extractants capable of operating directly in acidic mining solutions. In this work, a combined experimental&nd...
This study has focused on the structure, bonding, and reactivity analysis of closo-borate anions [BnHn]2− (n = 5–12). Several descriptors of B–H interactions have been calculated. It has been found that the values of electron density and total energy...
Recent studies on applications of the information theoretic concepts to molecular systems are reviewed. This survey covers the information theory basis of the Hirshfeld partitioning of molecular electron densities, its generalization to many electron...
A theoretical study of the effect of the substituent Z on the gas phase acidity of substituted benzoic acids ZC6H4COOH in terms of density functional theory descriptors (chemical potential, softness and Fukui function) is presented. The calculated ga...
The application of reactivity parameters derived from density functional theory in a local sense, in particular the softness and Fukui function, to interpret and predict the mechanisms of various organic reactions has been discussed. Local softness i...
In this work, the theoretical description of the 4- and 3-substituted-cinnamic acid esterification with different electron donating and electron withdrawing groups was performed at the B3LYP and M06-2X levels, as a two-step process: the O-protonatio...
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...
The nucleophilic character and stability of the carbanions vs. alkoxides derived from 2,2,2-trifluoro-1-(9-anthryl)ethanol and 1-(9-anthryl)ethanol containing X electron-releasing and X electron-acceptor substituents attached to C-10, have been stu...
Fabrication of biocompatible electrodes for the investigation of catecholamines is a known challenge. In this work, methionine was chosen as a modifier for fabrication of a biocompatible carbon paste electrode by electropolymerization, through cyclic...
The cobalt complex (I) with cyclopentadienyl and 2-aminothiophenolate ligands was investigated as a homogeneous catalyst for electrochemical CO2 reduction. By comparing its behavior with an analogous complex with the phenylenediamine (II), the effect...
Experimental and theoretical investigations on the optimized geometrical structure, electronic and vibrational features of 2-[(1H-benzimidazol-1-yl)-methyl]benzoic acid are provided using the B3LYP/6-311++G(d,p) basis set. The Vibrational Energy Dist...
Fenvalerate residues on edible mushrooms pose significant risks to food safety and aquatic ecosystems. This study investigated the efficiency, degradation mechanisms, toxicity evolution, and quality effects of atmospheric cold plasma (ACP) for removi...
Herein, a screen–printed diamond electrode (SPDE) coupled with a “point-of-care” platform (30 µL-drop concepts, single-drop-detection approach) was successfully applied for the electrochemical determination of pterostilbene (P...
Olive oil phenols are recognized as molecules with numerous positive health effects, many of which rely on their antioxidative activity, i.e., the ability to transfer hydrogen to radicals. Proton-coupled electron transfer reactions and hydrogen tunne...
Intra- and intermolecular interactions have been explored in selected N-oxide derivatives: 2-(N,N-dimethylamino-N-oxymethyl)-4,6-dimethylphenyl (1) and 5,5’-dibromo-3-diethylaminomethyl-2,2’-biphenol N-oxide (2). Both compounds possess in...
A sol-gel method was used to prepare a mesoporous TiO2 implanted with a ZnO quantum dot photocatalyst (TZQ) for the photodegradation of tetracycline (TC) under fluorescent light irradiation. Scanning electron microscopy (SEM) shows the presence of ca...
Non-covalent interactions responsible for molecular features and self-assembly in Naphthazarin C polymorph were investigated on the basis of diverse theoretical approaches: Density Functional Theory (DFT), Diffusion Quantum Monte Carlo (DQMC), Symmet...
Ribonucleotides and 7,8-dihydro-8-oxo-2′-deoxyguanosine (OG) are frequently incorporated into genomic DNA as non-canonical moieties; their local co-occurrence can lead to the formation of clustered DNA lesions (CDLs) which may not be susceptibl...
In this present paper, we have made an attempt to explain the theoretical basis for the empirical hardness/softness concepts to address the reactivity of molecular complexes in a semi-quantitative way within the framework of density functional theory...
Despite the extensive use of carbon steel in all industrial sectors, particularly in the petroleum industry, its low corrosion resistance is an ongoing problem for these industries. In the current work, two malonyl dihydrazide derivatives, namely 2,2...
The synthesis of poly(urethane-urea) (PUUs) bearing deactivated diamines within the backbone polymer chain is presented. Several deactivated diamines present interesting properties for several applications in the biomaterial field due to their attrac...
To develop an electrochemical sensor for electroactive molecules, the choice and prediction of redox reactive sites of the modifier play a critical role in establishing the sensing mediating mechanism. Therefore, to understand the mediating mechanism...
Triazole derivatives constitute an important group of heterocyclic compounds have have been the subject of extensive study in the recent past. These compounds have shown a wide range of biological and pharmacological activities. In this work, new fus...
The electronic and reactivity properties of carbon doped (C-doped) boron nitride nanoribbons (BNNRs) as a function of the carbon concentration were investigated in the framework of the density functional theory within the generalized gradient approxi...
The process of protonation of [2,6-B10H8O2CCH3]− was investigated both theoretically and experimentally. The most suitable conditions for protonation of the derivative [2,6-B10H8O2CCH3]− were found. The process of protonation was carried...
Three thiosemicarbazides, namely 2-(2-aminophenyl)-N phenylhydrazinecarbothioamide (AP4PT), N,2-diphenylhydrazinecarbothioamide (D4PT) and 2-(2-hydroxyphenyl)-N-phenyl hydrazinecarbothioamide (HP4PT), were investigated as corrosion inhibitors for mil...
Chemical reactivity descriptors of indol-4-ones obtained via density functional theory (DFT) and hard–soft acid–base (HSAB) principle were calculated to prove their contribution in antifungal activity [...]
The cyclic anhydrides are broadly employed in several fields, such as the chemical, plastic, agrochemical, and pharmaceutical industries. This study describes the chemical reactivity of 4,5-dichlorophthalic anhydride towards several nucleophiles, inc...
Polarizable continuum methods (PCM) have been widely employed for simulating solvent effects, in spite of the fact that they either ignore specific interactions in solution or only partially reproduce non-specific contributions. Examples of three sol...
We have found that the dye 1,3,3-trimethyl-2-((1′E,3′E,5′E)-5’-(1″,3″,3″-trimethylindol-(2′E)-ylidene)-penta-1″,3″-dien-1″-yl)-3H-indol-1-ium (DTMI-5) can be successfully used for the...
During food intake, small amounts of antioxidants are absorbed and distributed to the extracellular matrix, from which they are made available to all types of cells. They protect against various free radicals generated in the extracellular and intrac...
In the current work, globally based on Koopmans’ approximation, local electron transport characteristics of dihydroxybenzenes have been examined using the density functional theory for understanding their antioxidant activity. Our experimental...
Amino acid-modified carbon interfaces have huge applications in developing electrochemical sensing applications. Earlier reports suggested that the amine group of amino acids acted as an oxidation center at the amino acid-modified electrode interface...
To elucidate the microscopic adsorption mechanism of dodecylbenzenesulfonate (DBS−) on the surface of anatase TiO2, this study was conducted based on density functional theory, using the DMol3 module for calculations. Four representative initia...
Emerging antibiotic contaminants in water is a global problem because bacterial strains resistant to these antibiotics arise, risking human health. This study describes the use of poly[(4-vinylbenzyl) trimethylammonium chloride] and N-alkylated chito...
Metabotropic γ-aminobutyric acid (GABAB) receptors contribute to the control of network activity and information processing in hippocampal circuits by regulating neuronal excitability and synaptic transmission. The dysfunction in the dentate gy...
Site-selective functionalization of pyridines is a crucial tool for the synthesis of diverse pharmaceuticals and materials. We introduced diiminium pyridine adducts as highly convenient and potent Lewis acids. We report that tributylphosphine selecti...
In the present work, the structure and properties of TinBn (n = 2–12) clusters were studied, and the microstructure of a Al-Ti-B system was simulated by molecular dynamics to determine the grain refinement mechanism of an Al-Ti-B master alloy i...
The chemical reactivity of resveratrol isomers with the potential to play a role as inhibitors of the nonenzymatic glycation of amino acids and proteins, both acting as antioxidants and as chelating agents for metallic ions such as Cu, Al and Fe, hav...
In this work several natural carotenoids were studied as potential nanomaterial precursors for molecular photovoltaics. M05-2X/6-31+G(d,p) level of theory calculations were used to obtain their molecular structures, as well as to predict the infrared...
The order Trypanosomatida has been well studied due to its pathogenicity and the unique biology of the mitochondrion. In Trypanosoma brucei, four DNA polymerases, namely PolIA, PolIB, PolIC, and PolID, related to bacterial DNA polymerase I (PolI), we...
In this paper, we performed the ωB97XD/def2-TZVP method with a density functional theory study on the boron–nitrogen (BN) analogues of cyclo[18]carbon. The geometric structure, polarization properties, and excitation effect were calculate...
Density functional theory (DFT) was used to study the regioselectivity of the copolymerization of propylene and the bis-styrenic molecules (DVB and BVPE) using a zirconocene catalyst. This study reveals the following: when hydrogen is introduced to r...
The influence of copper(I) halides CuX (X = Cl, Br, I) on the electronic structure of N,N′-diisopropylcarbodiimide (DICDI) and N,N′-dicyclohexylcarbodiimide (DCC) was investigated by means of computational DFT (density functional theory) methods. The...
A methodology based on concepts that arose from Density Functional Theory (CDFT) was chosen for the calculation of global and local reactivity descriptors of the Seragamide family of marine anticancer peptides. Determination of active sites for the m...
A new Schiff base, (E)-2-(((1,10-phenanthrolin-5-yl)imino)methyl)-4,6-di-tert-butylphenol (Fen-IHB), was designed to incorporate an intramolecular hydrogen bond (IHB) between the phenolic OH and the azomethine nitrogen with the goal of modulating its...
A series of a new type of tetracyclic carbazolequinones incorporating a carbonyl group at the ortho position relative to the quinone moiety was synthesized and analyzed by tandem electrospray ionization mass spectrometry (ESI/MS-MS), using Collision-...
The MN12SX density functional, in connection with the Def2TZVP basis set, was assessed, together with the SMD solvation model (Solvation Model based on the Density), for calculation of the molecular properties and structure of a group of peptides of...
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