413 Results Found

The Zn(II) complex of salen-like scaffold [Zn(sal)](H2O) was synthesized and characterized by elemental analysis, IR, UV–Vis, and 1H-NMR spectroscopic techniques. The structure of complex was confirmed by single crystal X-ray diffraction studie...

Intermolecular interactions play a vital role in crystal structures. Therefore, we conducted a topological study, using Hirshfeld surfaces and atom in molecules (AIM) analysis, to decompose and analyze, respectively, the different intermolecular inte...

Background/Objectives: Colorectal cancer (CRC) patients undergoing chemotherapy often experience anemia, oxidative stress, and immune suppression, significantly impacting their quality of life and treatment outcomes. Normobaric oxygen (NBO) therapy,...

The present work deals with the computational study of HC3N··HCN··H2C2-, (HC3N)2··H2C2-, and HC3N··(H2C2)2-mixed trimers. The different equilibrium structures of the different low-lying minima o...

The Ti6Al4V alloy is considered the most beneficial of the titanium alloys for use in biomedical applications. However, it corrodes when exposed to various biocompatible fluids. This investigation aims to evaluate the corrosion inhibition performance...

The present study elaborates on the synthesis, crystal structure, and computational studies of two new ionic liquids. In the crystal structure, [C5H12N][C21H14ClN2O2S] (4a), the anions form chains along the a-axis direction through C—H·&...

Charge-shift (CS) bonding is a new bonding paradigm in the field of chemical bonds. Our recent study has revealed that certain Cu/Ag/Au-bonds display both CS bonding and ω-bonding characters. In this investigation, we extend our study to haloge...

We show that natural bond orbital (NBO) and natural resonance theory (NRT) analysis methods provide both optimized Lewis-structural bonding descriptors for ground-state electronic properties as well as suitable building blocks for idealized “di...

A new compounds named 3-4′-bipyrazoles 2 and 3 were synthesized in high chemical yield from a reaction of pyran-2,4-diketone 1 with aryl hydrazines under thermal conditions in MeOH. Compound 2 was unambiguously confirmed by single-crystal X-ray analy...

Arsenopyrite is a common arsenic-containing mineral that is often closely associated with sulfide minerals, such as pyrite, chalcopyrite, pyrrhotite, galena, and sphalerite, and with precious metals, such as gold and silver. The selective inhibition...

In this study, we used density functional theory (DFT) and natural bond orbital (NBO) analysis to determine the structural, electronic, reactivity, and conformational features of 2,5,5-trimethyl-1,3,2-di-heteroatom (X) phosphinane-2-sulfide derivativ...

We employ a variety of natural bond orbital (NBO) and natural resonance theory (NRT) tools to comprehensively investigate the nature of halogen and pnicogen bonding interactions in RPH2···IF/FI binary complexes (R = CH3, OH, CF3,...

Tetrel bond is analysed for a series of ZF4 (Z = C, Si, Ge) complexes with one and two NH3 or AsH3 ligands. The MP2/aug-cc-pVTZ calculations were performed and supported by results of the Quantum Theory of “Atoms in Molecules” (QTAIM) and the Natural...

We report the results of a computational study of the hydrolysis reaction mechanism of N-acetyl-l-aspartyl-l-glutamate (NAAG) catalyzed by glutamate carboxypeptidase II. Analysis of both mechanistic and electronic structure aspects of this multistep...

Intramolecular hydrogen bond (IMHB) interactions have attracted considerable attention due to their central role in molecular structure, chemical reactivity, and interactions of biologically active molecules. Precise correlations of the strength of I...

Two aminobenzoic acid based crystalline imines (HMBA and DHBA) were synthesized through a condensation reaction of 4-aminobenzoic acid and substituted benzaldehydes. Single-crystal X-ray diffraction was employed for the determination of structures of...

The present study aims at a fundamental understanding of bonding characteristics of the C–Br and O–Br bonds. The target molecular systems are the isomeric CH3OBr/BrCH2OH system and their decomposition products. Calculations of geometries and frequenc...

The present research front of NbO2 based memory, energy generation, and storage thin film devices is reviewed. Sputtering plasmas contain NbO, NbO2, and NbO3 clusters, affecting nucleation and growth of NbO2, often leading to a formation of nanorods...

The synthesis and structural aspects of a new dinuclear silver (I) complex with malonamide type ligand (L) is reported. Each Ag ion in the [Ag2L2(NO3)2]·H2O complex is coordinated to two ligands, L, each acting as a bridged ligand via its two pyridin...

We show that carboxyl-functionalized ionic liquids (ILs) form doubly hydrogen-bonded cationic dimers (c+=c+) despite the repulsive forces between ions of like charge and competing hydrogen bonds between cation and anion (c+–a−). This stru...

Iodonium ylides have recently attracted much attention on account of their synthetic applications. However, only a limited number of reports concerning the properties and reactivity of iodonium ylides exist, which is partly due to their instability....

The structure, reactivity, natural bond orbital (NBO), linear and nonlinear optical (NLO) properties of three thiazole azo dyes (A, B and C) were monitored by applying B3LYP, CAM-B3LYP and ωB97XD functionals with 6-311++G** and aug-cc-pvdz basis sets...

We unravel the potentialities of resonance Raman spectroscopy to detect ibuprofen in diluted aqueous solutions. In particular, we exploit a fully polarizable quantum mechanics/molecular mechanics (QM/MM) methodology based on fluctuating charges coupl...

Complexes linked by various interactions are analysed in this study. They are characterized by the tetrahedral configuration of the Lewis acid centre. Interactions, being a subject of this study, are classified as σ-hole bonds, such as the halo...

Chiral mono- and bis-(thio)urea supramolecular organocatalysts were studied in the enantioselective vinylogous addition reaction of 2-trimethylsilyloxyfuran (TMSOF) to carbonylic compounds; the corresponding chiral γ-hydroxymethyl-butenolides a...

Lithium-ion batteries are widely available commercially and attempts to extend the lifetime of these batteries remain necessary. The energy storage characteristics of NbO2 with a rutile structure as a material for the negative electrode of lithium-io...

The MP2/aug-cc-pVTZ calculations were performed on the dihalometallylenes to indicate their Lewis acid and Lewis base sites. The results of the Cambridge Structural Database search show corresponding and related crystal structures where the tetrel ce...

The MP2 and DFT/B3LYP methods at 6-311++G(d,p) and aug-cc-pdz basis sets have been used to probe the origin of relative stability preference for eclipsed acetaldehyde over its bisected counterpart. A relative energy stability range of 1.02 to 1.20 kc...

In this study we have theoretically analyzed (RI-MP2/def2-TZVP) the ability of metal moieties involving elements from group IB (Cu, Ag and Au) to establish either regium-π or cation-π interactions with π-systems of different electronic nature. More p...

An increase of carrier concentration is one of the most important routes for enhancing the catalytic performance of semiconductor photocatalysts. In this study, the Sillén–Aurivillius oxychloride Bi4NbO8Cl with hole doping was successful...

The structural, photophysical, and vibrational properties of a new hydroxyphenylamino Meldrum’s acid derivative, 3-((2-hydroxyphenylamino)methylene)-1,5-dioxaspiro[5.5]undecane-2,4-dione (HMD), were studied. The comparison of experimental and t...

The global problem of antibiotic resistance leads to the necessity for drug improvement and discovery. Natural and synthetic sulfur-containing compounds have been known as antibiotics for many years. In the current study, we demonstrated an antibacte...

The current study investigates the influence of several R substituents (e.g., Me, SiH3, F, Cl, Br, OH, NH2, etc.) on the aromaticity of borazine, also known as the “inorganic benzene”. By performing hybrid DFT methods, blended with severa...

X-ray structural determinations and computational studies were used to investigate halogen interactions in two halogenated oxindoles. Comparative analyses of the interaction energy and the interaction properties were carried out for Br···Br, C-H···Br...

The reaction of PtCl2 with s-triazine-type ligand (HTriaz) (1:1) in acetone under heating afforded a new [Pt(Triaz)Cl] complex. Single-crystal X-ray diffraction analysis showed that the ligand (HTriaz) is an NNO tridentate chelate via two N-atoms fro...

In this manuscript, we combined ab initio calculations (RI-MP2/def2-TZVPD level of theory) and a search in the CSD (Cambridge Structural Database) to analyze the influence of aromatic substitution in charge-assisted multivalent halogen bonding comple...

In this research work, we examined the decomposition mechanisms of N-substituted diacetamides. We focused on the substituent effect on the nitrogen lone-pair electron delocalization, with electron-withdrawing and electron donor groups. DFT functional...

A theoretical investigation of mono-methyl derivatives of closo-borate anions of the general form [BnHnCH3]2– (n = 6, 10, 12) and monocarboranes [HCBnHnCH3]− (n = 5, 9, 11) was carried out. An analysis of the main bonding descriptors of e...

To improve the performance and overcome the processing difficulties of La0.99Ca0.01NbO4 proton-conducting ceramic oxide, external and internal strategies were used, respectively, to modify La0.99Ca0.01NbO4 with NiO. The external strategy refers to th...

In this work, (1-x)Li2TiO3-xLi4NbO4F ceramics were prepared by the conventional solid-state ceramic route. With the increase of Li4NbO4F content, the phase structure transformed from ordered monoclinic to disordered cubic. By increasing Li3NbO4F cont...

Neutral (n) and zwitterionic (z) forms of cysteine monomers are combined in this work to extensively explore the potential energy surfaces for the formation of cysteine dimers in aqueous environments represented by a continuum. A simulated annealing...

The synthesis, characterization, structural and computational studies of Re(I) tricarbonyl bromo complexes bearing alkyl-substituted 1,4-diazabutadiene ligands, [Re(CO)3(1,4-DAB)Br], where 1,4-DAB = N,N-bis(2,4-dimethylbenzene)-1,4-diazabutadiene, 2,...

In this manuscript, we combined a search in the Cambridge Structural Database (CSD) and ab initio calculations (RI-MP2/def2-TZVPD level of theory) to analyze the ability of trisulphide and triselenide moieties to establish chalcogen ‘like-like’ inter...

The model of Regularized Quantum Mechanical Force Field (RQMFF) was applied to the joint treatment of ab initio and experimental vibrational data of the four primary nucleobases using a new algorithm based on the scaling procedure in Cartesian coordi...

Four different new Schiff basses tethered indolyl-triazole-3-thione hybrid were designed and synthesized. X-ray single crystal structure, tautomerism, DFT, NBO and Hirshfeld analysis were explored. X-ray crystallographic investigations with the aid o...

The compounds I (Z)-2-(phenyl)-3-(2,4,5-trimethoxyphenyl)acrylonitrile with one side (2,4,5-MeO-), one symmetrical (2Z,2′Z)-2,2′-(1,4-phenylene)bis(3-(2,4,5-trimethoxyphenyl)acrylonitrile), II (both sides with (2,4,5-MeO-), and three positional isome...

Levodopa (LD) is used to increase dopamine level for treating Parkinson’s disease. The major metabolism of LD to produce dopamine is decarboxylation. In order to understand the metabolism of LD; the electronic structure of levodopa was investigated a...

A theoretical study was performed using Density Functional Theory (DFT) to investigate the impact of π-conjugated aliphatic chain growth on the chemical and electronic properties of hybrid antimony pentachloride salts with pyridine- and imidazoliu...

MP2, DFT and CCSD methods with 6-311++G** and aug-cc-pvdz basis sets have been used to probe the structural changes and relative energies of E-prop-2-ynylideneamine (I), Z-prop-2-ynylideneamine (II), prop-1,2-diene-1-imine (III) and vinyl cyanide (IV...

The structural, elastic, piezoelectric, and electronic properties of Li-doped K0.5Na0.5NbO3 (K0.5−xNa0.5−yLix+yNbO3, KNN-L) are calculated. The properties of KNN-L are related to the Li-doping content and the replaced K or Na atoms. The b...