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
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 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
Computational study of pH-responsive di-lanthanide complexes
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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
A computational study on the redox properties and binding affinities of iron complexes of hydroxypyridinones
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Molecular Modeling"
DOI: 10.1007/s00894-019-4037-0
Abstract: AbstractThe potential of hydroxypyridinones for in vivo iron sequestration, in both biological and medical contexts, has been extensively discussed in the literature. Different chelators can be designed, with distinct lipophilicities that should alter their cell… read more here.
Keywords: complexes hydroxypyridinones; computational study; redox properties; iron ... See more keywords
Computational study of IR, Raman, and NMR spectra of 4-methylmethcathinone drug
Sign Up to like & getrecommendations! Published in 2021 at "Journal of Molecular Modeling"
DOI: 10.1007/s00894-020-04658-0
Abstract: Molecular electronic structure, IR, UV, and NMR spectra of the most popular cathinone, known as mephedrone or 4-methylmethcathinone (4-MMC), is studied thoroughly by quantum chemical calculation in terms of the density functional theory (DFT). Geometry… read more here.
Keywords: raman; methylmethcathinone; computational study; nmr spectra ... See more keywords
Computational study of oxidation mechanism of mineral green pigments
Sign Up to like & getrecommendations! Published in 2021 at "Journal of Molecular Modeling"
DOI: 10.1007/s00894-021-04718-z
Abstract: The molecular structures, electronic properties, and the UV–vis absorption spectra of the oxides of mineral green pigment (MGP) have been theoretically calculated by using the density-functional theory (DFT) method. Our results reveal that the ground-state… read more here.
Keywords: oxidation mechanism; computational study; mineral green; mechanism mineral ... See more keywords