Browse
Submit Data
Databases
API
Help

Dataset Information

12 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Structural, energetic and kinetic database of catalytic reactions: Benzyl alcohol to benzaldehyde oxidation on MnO x clusters.

ABSTRACT: Data here reported are connected with the research article "Benzyl Alcohol to Benzaldehyde Oxidation on MnO x Clusters: Unraveling Atomistic Features" Gueci et al. [1]. This work described and discussed structural and energetic results, calculated by Density Functional Theory (DFT). In order to get kinetic information, DFT results were refined by an original approach, which will be shortly described in the following article. The crossed analysis of experimental and computational energetic and kinetic data allowed to (i) reconstruct the complicated lattice that connects the primary and secondary mechanisms of the reaction and (ii) identify alternative process pathways capable of by-passing parasitic mechanisms, decreasing selectivity. On the other hand, the data here presented show what is the basic information necessary to obtain the modeling of a complex process of heterogeneous catalysis. Moreover, they can be used either to verify the validity of the discussion outlined in the original article Gueci et al. [1] or as a starting point to computationally explore alternative routes and the related kinetics of the same oxidation processes, in the aim to further optimize the corresponding experimental approach.

SUBMITTER: Gueci L

PROVIDER: S-EPMC8449180 | biostudies-literature |

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Similar Datasets

Selective Catalytic Oxidation of Benzyl Alcohol to Benzaldehyde by Nitrates.

Project description:In this paper, ferric nitrate was used to oxidize benzyl alcohol in a mild condition and demonstrated its better performance compared to HNO3. In the reaction, the conversion rate and product selectivity could be both as high as 95% in N2 atmosphere, while the benzaldehyde yield also reached 85% in air. Similar to Fe(NO3)3·9H2O, the other metallic nitrates such as Al(NO3)3·9H2O and Cu(NO3)2·3H2O could also oxidize the benzyl alcohol with high activity. The applicability of Fe(NO3)3·9H2O for other benzylic alcohol was also investigated, and the reaction condition was optimized at the same time. The results showed the Fe(NO3)3·9H2O would be more conducive in oxidizing benzyl alcohol under the anaerobic condition. The experiments in N2 or O2 atmospheres were conducted separately to study the catalytic mechanism of Fe(NO3)3. The results showed the co-existence of Fe3+ and NO3- will generate high activity, while either was with negligible oxidation property. The cyclic transformation of Fe3+ and Fe2+ provided the catalytic action to the benzyl alcohol oxidation. The role of NO3- was also an oxidant, by providing HNO2 in anaerobic condition, while NO3- would be regenerated from NO in aerobic condition. O2 did not oxidize the benzyl alcohol conversion directly, while it could still be beneficial to the procedure by eliminating the unwelcome NO and simultaneously reinforcing the circulation of Fe2+ and Fe3+, which therefore forms a green cyclic oxidation. Hence, the benzyl alcohol oxidation was suggested in an air atmosphere for efficiency and the need of green synthesis.

| S-EPMC7099050 | biostudies-literature

Effect of Ultrasound on the Green Selective Oxidation of Benzyl Alcohol to Benzaldehyde.

Project description:Oxidation of alcohols plays an important role in industrial chemistry. Novel green techniques, such as sonochemistry, could be economically interesting by improving industrial synthesis yield. In this paper, we studied the selective oxidation of benzyl alcohol as a model of aromatic alcohol compound under various experimental parameters such as substrate concentration, oxidant nature and concentration, catalyst nature and concentration, temperature, pH, reaction duration, and ultrasound frequency. The influence of each parameter was studied with and without ultrasound to identify the individual sonochemical effect on the transformation. Our main finding was an increase in the yield and selectivity for benzaldehyde under ultrasonic conditions. Hydrogen peroxide and iron sulfate were used as green oxidant and catalyst. Coupled with ultrasound, these conditions increased the benzaldehyde yield by +45% compared to silent conditions. Investigation concerning the transformation mechanism revealed the involvement of radical species.

| S-EPMC6891642 | biostudies-literature

Environmentally friendly synthesis of CeO<sub>2</sub> nanoparticles for the catalytic oxidation of benzyl alcohol to benzaldehyde and selective detection of nitrite.

Project description:Cerium oxide nanoparticles (CeO2 NPs) are favorable in nanotechnology based on some remarkable properties. In this study, the crystalline CeO2 NPs are successfully prepared by an efficient microwave combustion (MCM) and conventional route sol-gel (CRSGM) methods. The structural morphology of the as-prepared CeO2 NPs was investigated by various spectroscopic and analytical techniques. Moreover, the XRD pattern confirmed the formation of CeO2 NPs as a face centered cubic structure. The magnetometer studies indicated the low saturation magnetization (23.96 emu/g) of CeO2 NPs for weak paramagnetic and high saturation magnetization (32.13 emu/g) of CeO2 NPs for super paramagnetic. After that, the oxidation effect of benzyl alcohol was investigated which reveals good conversion and selectivity. Besides, the CeO2 NPs modified glassy carbon electrode (GCE) used for the detection of nitrite with linear concentration range (0.02-1200 μM), low limit of detection (0.21 μM) and higher sensitivity (1.7238 μAμM-1 cm-2). However, the CeO2 NPs modified electrode has the fast response, high sensitivity and good selectivity. In addition, the fabricated electrode is applied for the determination of nitrite in various water samples. Eventually, the CeO2 NPs can be regarded as an effective way to enhance the catalytic activity towards the benzyl alcohol and nitrite.

| S-EPMC5390321 | biostudies-literature

Hot Hole Enhanced Synergistic Catalytic Oxidation on Pt-Cu Alloy Clusters.

Project description:Hot holes in Pt-Cu alloy clusters can act as catalyst to accelerate the intrinsic aerobic oxidation reactions. It is described that under visible light irradiation the synergistic alcohol catalytic oxidation on Pt-Cu alloy clusters (?1.1 nm)/TiO2 nanobelts could be significant promoted by interband-excitation-generated long-lifetime hot holes in the clusters.

| S-EPMC5473327 | biostudies-literature

2-Methyl-benzaldehyde 2-methyl-benzyl-idenehydrazone.

Project description:The mol-ecule of the title compound, C(16)H(16)N(2), is centrosymmetric and the dihedral angle between the benzene ring and the dimethyl-hydrazine mean plane is 16.11?(15)°.

| S-EPMC2962019 | biostudies-literature

Energetic basis of catalytic activity of layered nanophase calcium manganese oxides for water oxidation.

Project description:Previous measurements show that calcium manganese oxide nanoparticles are better water oxidation catalysts than binary manganese oxides (Mn3O4, Mn2O3, and MnO2). The probable reasons for such enhancement involve a combination of factors: The calcium manganese oxide materials have a layered structure with considerable thermodynamic stability and a high surface area, their low surface energy suggests relatively loose binding of H2O on the internal and external surfaces, and they possess mixed-valent manganese with internal oxidation enthalpy independent of the Mn(3+)/Mn(4+) ratio and much smaller in magnitude than the Mn2O3-MnO2 couple. These factors enhance catalytic ability by providing easy access for solutes and water to active sites and facile electron transfer between manganese in different oxidation states.

| S-EPMC3670370 | biostudies-literature

Nanosize Control on Porous β-MnO₂ and Their Catalytic Activity in CO Oxidation and N₂O Decomposition.

Project description:A major challenge in the synthesis of porous metal oxides is the control of pore size and/or wall thickness that may affect the performance of these materials. Herein, nanoporous β-MnO₂ samples were prepared using different hard templates, e.g., ordered mesoporous silica SBA-15 and KIT-6, disordered mesoporous silica, and colloidal silica. These samples were characterized by Powder X-Ray Diffraction (PXRD), Transmission Electron Microscopy (TEM), and N₂ adsorption-desorption. The pore size distribution of β-MnO₂ was tuned by the different hard templates and their preparation details. Catalytic activities in CO oxidation and N₂O decomposition were tested and the mesoporous β-MnO₂ samples demonstrated superior catalytic activities compared with their bulk counterpart.

| S-EPMC5453201 | biostudies-other

Kinetic Rationalization of Nonlinear Effects in Asymmetric Catalytic Cascade Reactions under Curtin-Hammett Conditions.

Project description:Observations of nonlinear effects of catalyst enantiopurity on product enantiomeric excess in asymmetric catalysis are often used to infer that more than one catalyst species is involved in one or more reaction steps. We demonstrate here, however, that in the case of asymmetric catalytic cascade reactions, a nonlinear effect may be observed in the absence of any higher order catalyst species or any reaction step involving two catalyst species. We illustrate this concept with an example from a recent report of an organocatalytic enantioselective [10 + 2] stepwise cyclization reaction. The disruption of pre-equilibria (Curtin-Hammett equilibrium) in reversible steps occurring prior to the final irreversible product formation step can result in an alteration of the final product ee from what would be expected based on a linear relationship with the enantiopure catalyst. The treatment accounts for either positive or negative nonlinear effects in systems over a wide range of conditions including "major-minor" kinetics or the more conventional "lock-and-key" kinetics. The mechanistic scenario proposed here may apply generally to other cascade reaction systems exhibiting similar kinetic features and should be considered as a viable alternative model whenever a nonlinear effect is observed in a cascade sequence of reactions.

| S-EPMC9127809 | biostudies-literature

Chiral-Substituted Poly-N-vinylpyrrolidinones and Bimetallic Nanoclusters in Catalytic Asymmetric Oxidation Reactions.

Project description:A new class of poly-N-vinylpyrrolidinones containing an asymmetric center at C5 of the pyrrolidinone ring were synthesized from l-amino acids. The polymers, particularly 17, were used to stabilize nanoclusters such as Pd/Au for the catalytic asymmetric oxidations of 1,3- and 1,2-cycloalkanediols and alkenes, and Cu/Au was used for C-H oxidation of cycloalkanes. It was found that the bulkier the C5 substituent in the pyrrolidinone ring, the greater the optical yields produced. Both oxidative kinetic resolution of (±)-1,3- and 1,2-trans-cycloalkanediols and desymmetrization of meso cis-diols took place with 0.15 mol % Pd/Au (3:1)-17 under oxygen atmosphere in water to give excellent chemical and optical yields of (S)-hydroxy ketones. Various alkenes were oxidized with 0.5 mol % Pd/Au (3:1)-17 under 30 psi of oxygen in water to give the dihydroxylated products in >93% ee. Oxidation of (R)-limonene at 25 °C occurred at the C-1,2-cyclic alkene function yielding (1S,2R,4R)-dihydroxylimonene 49 in 92% yield. Importantly, cycloalkanes were oxidized with 1 mol % Cu/Au (3:1)-17 and 30% H2O2 in acetonitrile to afford chiral ketones in very good to excellent chemical and optical yields. Alkene function was not oxidized under the reaction conditions. Mechanisms were proposed for the oxidation reactions, and observed stereo- and regio-chemistry were summarized.

| S-EPMC6394832 | biostudies-literature

Single-Walled Carbon Nanotube Supported PtNi Nanoparticles (PtNi@SWCNT) Catalyzed Oxidation of Benzyl Alcohols to the Benzaldehyde Derivatives in Oxygen Atmosphere.

Project description:This study reports a developed process which is a general and facile method for the oxidation of benzyl alcohol (BnOH) compounds to the benzaldehyde (BA) derivatives, under mild conditions. The oxidation of BnOH species catalyzed by PtNi@SWCNT in toluene (3 ml) at 80 °C under a continuous stream of O2. Single wall carbon nanotube supported PtNi (PtNi@SWCNT) nanoparticles were synthesized using a single-step modified reduction process. The characterization of PtNi@SWCNT nanocatalyst was performed by transmission electron microscope (TEM), X-ray diffraction (XRD), X-ray Photoelectron Spectroscopy (XPS), and elemental analysis by ICP-OES. A variety of BnOH compounds were oxidized by the PtNi@SWCNT catalyst and all the expected oxidation products were obtained in high efficiency in 2 hours of reaction time. TLC was used to monitoring the reaction progress, and the products were identified by 1H/13C-NMR analysis.

| S-EPMC7295747 | biostudies-literature

OmicsDI is part of the ELIXIR infrastructure

OmicsDI is an Elixir interoperability service. Learn more ›

Tweets

OmicsDI Databases

PRIDE
PeptideAtlas
MassIVE
JPOST Repository
Physiome Model Repository

EGA
EVA
ENA
LINCS
PAXDB
Cell Collective

MetaboLights
Metabolomics Workbench
MetabolomeExpress
GNPS
BioModels
FAIRDOMHub

ArrayExpress
dbGaP
ExpressionAtlas
GEO
NODE

Information

Databases
Help
API
Contact us
Code on GitHub
Terms of use
Submit Data