Modeling of Oxolane Hydrodeoxygenation in the Presence of Tungsten Disulfide

Koudjina, Simplice; Atohoun, Y. G. S.; Houngue, M. T. A. Kpota; Kuevi, Urbain A.; Kpotin, Gaston A.; Kanhounnon, Wilfried G.; Mensah, Jean-Baptiste

doi:10.1134/s0022476618020051

Cited by 3 publications

(3 citation statements)

References 10 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The molecular geometries have been optimized at B3LYP/6-31G(d) method of DFT. It is reported in previous literature that geometries optimized at DFT methods are in close agreement with the data from single crystal x-ray diffraction analysis [40,41]. The optimized structures of Oxolane, 2-Methyloxolane and 3-Methyloxolane, have similar spatial conformation.…”

Section: Geometric Parameters Of Oxolane Derivativessupporting

confidence: 82%

Biomass residues purification: elimination of oxygen from oxolane and its monomethylated derivatives through hydrodeoxygenation process

Koudjina,

Kosar,

Kpotin

et al. 2024

Phys. Scr.

View full text Add to dashboard Cite

The persistent global demand for fossil fuels has spurred significant interest in the invention of new renewable energy sources to replace finite, non-renewable fossil fuel reserves. Among these sustainable energy options, biomass stands out as a promising candidate for producing environmentally friendly alternative fuels. However, the organic compounds found in biomass contain a high oxygen content, leading to several undesirable characteristics in biofuels, including low energy density, less stability, high viscosity, and corrosion. Consequently, researchers have devised various upgrading techniques, with a particular emphasis on the hydrodeoxygenation (HDO) process, to enhance the value of biofuels. In this research report, we investigated the treatment of Oxolane, 2-Methyloxolane and 3-Methyloxolane via adsorption and catalytic hydrogenolysis (HDL) processes. These processes aim to remove the oxygen heteroatom from these compounds, ultimately achieving the desired purity levels. To elucidate the underlying mechanisms, we employed the B3LYP/6-31G(d) and LanL2DZ/6-31G(d) methods of DFT for reaction without or with catalysts. The hydrogenolysis, in the presence and absence of a catalyst is carried at a temperature and pressure of 523 K and 40 bars, respectively. We meticulously analyzed the variations in geometries, thermodynamic and kinetic properties to gain insights into the whole processes. For each molecule, the sequence involves ring opening of C-O bonds, followed by the elimination of a water molecule. The first hydrogenolysis step yields an alcohol as a reaction intermediate, while the second hydrogenolysis step results in the formation of an alkane. All the reactions are exothermic in nature which confirmed the feasibility of these reactions. Geometric parameters show increased reactivity of Oxolane and its derivatives in the presence of tungsten disulphide (WS2) catalyst. Chemical potential indicates a charge transfer in all complexes maximum, and the highest charge transfer is observed in Oxolane in the presence of tungsten disulphide (WS2) catalyst.

show abstract

Section: Geometric Parameters Of Oxolane Derivativessupporting

confidence: 82%

Biomass residues purification: elimination of oxygen from oxolane and its monomethylated derivatives through hydrodeoxygenation process

Koudjina,

Kosar,

Kpotin

et al. 2024

Phys. Scr.

View full text Add to dashboard Cite

show abstract

“…To investigate the impact of bridging core units and acceptor units on spectral characteristics, the absorption spectra 83 of proposed compounds were obtained through TD-DFT calculations. UV-Vis spectroscopy is utilized to gain insights into the absorption wavelength ( λ max ), transition energy ( E ) and oscillator strength ( f os ) of substances, with the objective of comprehending their characteristics.…”

Section: Resultsmentioning

confidence: 99%

Influence of acceptors on the optical nonlinearity of 5H-4-oxa-1,6,9-trithia-cyclopenta[b]-as-indacene-based chromophores with a push–pull assembly: a DFT approach

Khalid,

Murtaza,

Gull

et al. 2024

RSC Adv.

View full text Add to dashboard Cite

show abstract

“…Typically, this phenomenon is observed in fluorophores that exhibit a suitable conformation featuring both a protic acid group and a basic site [8–10]. The successful ESIPT reactions can lead to an increase in the related basicity and acidity of these moieties upon photoexcitation, thereby enabling a wide range of potential applications including laser dyes, UV‐light polymer stabilizers, fluorescent sensors, molecular switches, and organic light emitting diodes, among others [11–20].…”

Section: Introductionmentioning

confidence: 99%

Theoretical insights into the impact of hydrogen bonding interactions and proton‐transfer phenomena on the excited state of HBT‐TMS fluorophore: Solvent‐induced effects

Li,

Liu,

Dong

2024

J Chinese Chemical Soc

View full text Add to dashboard Cite

Inspired by the design of distinguished optical materials, novel organic molecules exhibiting excited state intramolecular proton‐transfer (ESIPT) characteristics have emerged as a prominent research topic. In this study, we focus on investigating the excited state dynamics of 2‐(5‐trifluoromethyl‐benzothiazol‐2‐yl)‐4,6‐bis‐trimethylsilanylethynyl‐phenol (HBT‐TMS), a novel color‐tunable multifunctional ESIPT emitter. By considering four different aprotic solvents with varying polarities, we confirm the influence of solvent polarity on photo‐induced hydrogen bonding interactions, charge redistribution, and associated ESIPT phenomena. Through comparison and quantification of the magnitudes of excited state reaction barriers in different solvents, our findings suggest that highly polar solvents facilitate the ESIPT reaction for HBT‐TMS fluorophore.

show abstract

Modeling of Oxolane Hydrodeoxygenation in the Presence of Tungsten Disulfide

Cited by 3 publications

References 10 publications

Biomass residues purification: elimination of oxygen from oxolane and its monomethylated derivatives through hydrodeoxygenation process

Biomass residues purification: elimination of oxygen from oxolane and its monomethylated derivatives through hydrodeoxygenation process

Influence of acceptors on the optical nonlinearity of 5H-4-oxa-1,6,9-trithia-cyclopenta[b]-as-indacene-based chromophores with a push–pull assembly: a DFT approach

Theoretical insights into the impact of hydrogen bonding interactions and proton‐transfer phenomena on the excited state of HBT‐TMS fluorophore: Solvent‐induced effects

Contact Info

Product

Resources

About