Synthesis, catalytic and biological activities and computational study of Fe(III) solvent‐ligated complexes having B(Ph)4 as counter anion
Sign Up to like & getrecommendations! Published in 2017 at "Applied Organometallic Chemistry"
DOI: 10.1002/aoc.3601
Abstract: Fe(III) complexes of general formulae [FeIII(CH3CN)6][B(Ph)4]3 (1) and [FeIII(C2H5CN)6][B(Ph)4]3 (2) were synthesized by a direct reaction of FeCl3 and Ag(B(Ph)4) in acetonitrile and propionitrile, respectively. The complexes were characterized in the solid state and in… read more here.
Keywords: synthesis catalytic; biological activities; computational study; activities computational ... See more keywords
Integrated Experimental and Computational Study of Imidazopyridine Derivatives: Synthesis, DFT, Molecular Docking and Dynamic Simulations
Sign Up to like & getrecommendations! Published in 2025 at "Applied Organometallic Chemistry"
DOI: 10.1002/aoc.70124
Abstract: In this study, we have synthesized imidazo[1,2‐a] pyridine derivatives with NO (EA02) and NH2 (EA03) functional groups. These groups have the advantage of providing sites for future branching to stabilize the molecule in the chosen… read more here.
Keywords: computational study; study imidazopyridine; experimental computational; imidazopyridine derivatives ... See more keywords
Effects of axon branching and asymmetry between the branches on transport, mean age, and age density distributions of mitochondria in neurons: A computational study
Sign Up to like & getrecommendations! Published in 2022 at "International Journal for Numerical Methods in Biomedical Engineering"
DOI: 10.1002/cnm.3648
Abstract: We report a computational study of mitochondria transport in a branched axon with two branches of different sizes. For comparison, we also investigate mitochondria transport in an axon with symmetric branches and in a straight… read more here.
Keywords: computational study; mitochondria transport; age; mitochondria age ... See more keywords
Computational study of equilibria formed by diiodine (I2) and the pincer complex [2,6‐bis{(Me2NCH2)2}C6H3]PtIII: intramolecular mobility of I2 using 'Pt‐I2', 'Pt‐I···I2' and 'C para ···I2' species
Sign Up to like & getrecommendations! Published in 2024 at "European Journal of Inorganic Chemistry"
DOI: 10.1002/ejic.202400242
Abstract: DFT computation indicates the presence of equilibria with very low barriers when diiodine interacts with the square‐planar platinum(II) pincer complex Pt(NCN)I (NCN = [2,6‐bis{(dimethylamino)methyl}phenyl‐N,C,N]‐) in dichloromethane. Species present include square‐planar Pt(NCN)(η1‐I3) and square‐pyramidal Pt(NCN)I(η1‐I2) interconverted… read more here.
Keywords: mobility; pincer complex; computational study; pincer ... See more keywords
Computational study of ground-state properties of μ2 -bridged group 14 porphyrinic sandwich complexes.
Sign Up to like & getrecommendations! Published in 2022 at "Journal of computational chemistry"
DOI: 10.1002/jcc.26870
Abstract: The structural properties of μ2 -bridged porphyrinic double-decker complexes are investigated and the influence of various ligands, metals, substituents, and bridging atoms on the dominant structural motif is elucidated. A variety of quantum chemical methods… read more here.
Keywords: bridged group; ground state; computational study; properties bridged ... See more keywords
Raman Spectroscopy, Dynamical and Nonlinear Optical Properties of Multicomponent Garnet (Eu, Gd, Dy, Er, Y)3Fe5O12: A Combined Experimental and Computational Study
Sign Up to like & getrecommendations! Published in 2025 at "Journal of Raman Spectroscopy"
DOI: 10.1002/jrs.6837
Abstract: The article presents the results of a combined experimental and computational study by DFT methods of Raman and Mössbauer spectra, dynamical and nonlinear optical (NLO) properties of single‐component and multicomponent garnets Y3Fe5O12 (YIG), LnIG (Ln = Eu,… read more here.
Keywords: spectroscopy; computational study; dynamical nonlinear; experimental computational ... See more keywords
Computational study of pH-responsive di-lanthanide complexes
Sign Up to like & getrecommendations! Published in 2017 at "International Journal of Quantum Chemistry"
DOI: 10.1002/qua.25406
Abstract: Lanthanide complexes have found extensive use as luminescent probes for biological and medical investigations. Recently, a di-europium complex that exhibits pH-dependent luminescence-decay was reported, and the ligand in that complex includes a large number of… read more here.
Keywords: lanthanide complexes; computational study; study responsive; complex ... See more keywords
Computational study on the hydrolysis of halomethanes
Sign Up to like & getrecommendations! Published in 2018 at "Theoretical Chemistry Accounts"
DOI: 10.1007/s00214-018-2389-7
Abstract: The hydrolysis reactions of methane and halomethanes have been systematically investigated using density functional theory. These reactions may occur via a metathesis mechanism and a direct-elimination mechanism, metathesis being the predominant pathway with the formation… read more here.
Keywords: computational study; hydrolysis; study hydrolysis; h2o molecules ... See more keywords
A computational study on phenibut lactamization mechanism and the pH effects on the process
Sign Up to like & getrecommendations! Published in 2020 at "Theoretical Chemistry Accounts"
DOI: 10.1007/s00214-020-02617-9
Abstract: The current work investigates the lactamization reaction of neuropsychotropic medicine phenibut to higher toxicity phenibut-lactam. The reaction is considered as an intramolecular cyclization which finally leads to generation of phenibut-lactam component. Herein, we considered three… read more here.
Keywords: kcal mol; study phenibut; computational study; reaction ... See more keywords
Computational study of Ru-catalyzed cycloisomerization of 2-alkynylanilides
Sign Up to like & getrecommendations! Published in 2018 at "Journal of Molecular Modeling"
DOI: 10.1007/s00894-018-3707-7
Abstract: The reaction mechanism of Ru-catalyzed cycloisomerization of 2-alkynylanilides to 3-substituted indole or 2-substituted indole was analyzed at the B3LYP level of density functional theory. The solvation effect of the system was also considered by SMD… read more here.
Keywords: computational study; reaction; substituted indole; catalyzed cycloisomerization ... See more keywords
Computational study of the NO, SO2, and NH3 adsorptions on fragments of 3N-graphene and Al/3N graphene
Sign Up to like & getrecommendations! Published in 2018 at "Journal of Molecular Modeling"
DOI: 10.1007/s00894-018-3734-4
Abstract: The adsorption properties of common gas molecules (NO, NH3, and SO2) on the surface of 3N-graphene and Al/3N graphene fragments are investigated using density functional theory. The adsorption energies have been calculated for the most… read more here.
Keywords: adsorption; graphene fragment; graphene; computational study ... See more keywords