Search results for "3-dioxolane"

showing 10 items of 24 documents

An experimental and kinetic modeling study on the oxidation of 1,3-dioxolane

2021

International audience; The modern catalytic or enzymatic advances allow the production of novel biofuel. Among them, 1,3dioxolane can be produced from formaldehyde and ethylene glycol, both can be obtained from biomass. In this study, the oxidation of 1,3-dioxolane is studied at stoichiometric conditions. The ignition delay times of 1,3-dioxolane/O 2 /inert mixtures were measured in a shock tube and in a rapid compression machine at pressures of 20 to 40 bar and temperatures ranging from 630 to 1300 K. The pressure profiles recorded in the rapid compression machine show a first stage of ignition enlightening the influence of the low temperature chemistry of combustion. Furthermore, mole fr…

Jet-stirred reactor13-dioxolaneMaterials science[SPI] Engineering Sciences [physics]General Chemical EngineeringThermodynamicsCombustion02 engineering and technology010402 general chemistryMole fractionCombustion7. Clean energy01 natural sciencesCatalysislaw.inventionReaction rate[SPI]Engineering Sciences [physics]lawPhysical and Theoretical ChemistryShock tubeComputingMilieux_MISCELLANEOUS[CHIM.ORGA]Chemical Sciences/Organic chemistryMechanical Engineering[SPI.FLUID]Engineering Sciences [physics]/Reactive fluid environment021001 nanoscience & nanotechnologykinetic modeling0104 chemical sciencesIgnition system[CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry13. Climate actionBiofuels0210 nano-technologyStoichiometryBar (unit)
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Theoretical prediction of structural, vibrational and NMR parameters of plastic optical fiber (POF) material precursors. Cis and trans perhydro- and …

2014

Abstract Density functional theory (DFT) prediction of cis and trans perhydro- and perfluoro-2-methylene-4,5-dimethyl-1,3-dioxolanes structure, supported by vibrational analysis and calculation of multinuclear isotropic nuclear magnetic resonance (NMR) shieldings and indirect spin–spin couplings (SSCCs) was performed. The performance of the used methodology was verified on 1,3-dioxolane selected as model compound. The structures of hydrogenated and fluorinated monomers of POF materials were calculated using B3LYP and BLYP density functionals combined with 6-311 ++ G(3df,2pd) basis set. The BLYP/6-311++G(3df,2pd) level of theory was suggested for vibrational analysis. Gauge independent atomi…

Models Molecular5-dimethyl-1Magnetic Resonance Spectroscopy3-dioxolaneMolecular ConformationSpectrum Analysis RamanDFTVibrationchemistry.chemical_compoundAtomic orbitalIsomerismComputational chemistrySpectroscopy Fourier Transform InfraredMaterials ChemistryPOFPhysical and Theoretical ChemistryMethylenePlastic optical fiberSpectroscopyBasis setOptical FibersCoupling constantChemistryIsotropyperfluoro-2-methylene-4DioxolanesComputer Graphics and Computer-Aided DesignGIAO NMRQuantum TheoryDensity functional theoryPlasticsCis–trans isomerismJournal of Molecular Graphics and Modelling
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CCDC 1546766: Experimental Crystal Structure Determination

2017

Related Article: K. Chandralekha, D. Gavaskar, A.R. Sureshbabu, S. Lakshmi|2017|IUCrData|2|x170639|doi:10.1107/S2414314617006393

Space GroupCrystallography5'-benzylidene-1''-methyl-4''-phenyl-4'H-trispiro[13-dioxolane-21'-cyclohexane-3'3''-pyrrolidine-2''3'''-indole]-2'''4'(1'''H)-dioneCrystal SystemCrystal StructureCell ParametersExperimental 3D Coordinates
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CCDC 688214: Experimental Crystal Structure Determination

2009

Related Article: G.Bentabed-Ababsa, A.Derdour, T.Roisnel, J.A.Saez, P.Perez, E.Chamorro, L.R.Domingo, F.Mongin|2009|J.Org.Chem.|74|2120|doi:10.1021/jo8027104

Space GroupCrystallographyCrystal System2-(4-Chlorophenyl)-5-(1H-indol-3-yl)-13-dioxolane-44-dicarbonitrileCrystal StructureCell ParametersExperimental 3D Coordinates
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CCDC 1994564: Experimental Crystal Structure Determination

2020

Related Article: Christian Mevissen, Carel Kwamen, Leonard Himmel, Xiaofei Chen, Matthias Brückner, Saskia Huda, Christian Göb, Judith Jenniches, Iris Oppel, James Ward, Kari Rissanen, Markus Albrecht|2020|Eur.J.Org.Chem.|2020|5161|doi:10.1002/ejoc.202000843

Space GroupCrystallographyCrystal SystemCrystal StructureCell Parametersbis(tetraphenylarsanium) bis(mu-33'-[(22-dimethyl-13-dioxolane-45-diyl)bis(methyleneoxyethane-21-diyloxycarbonyl)]di[benzene-12-bis(olato)])-bis(mu-oxido)-dimethanol-di-sodium-di-titanium methanol solvateExperimental 3D Coordinates
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CCDC 654064: Experimental Crystal Structure Determination

2009

Related Article: G.Bentabed-Ababsa, A.Derdour, T.Roisnel, J.A.Saez, L.R.Domingo, F.Mongin|2008|Org.Biomol.Chem.|6|3144|doi:10.1039/b804856h

Space GroupCrystallographyCrystal SystemCrystal StructureCell Parameterscis-2-(4-Chlorophenyl)-55-dicyano-spiro(13-dioxolane-43'-indolin)-2'-oneExperimental 3D Coordinates
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CCDC 633367: Experimental Crystal Structure Determination

2009

Related Article: G.Bentabed-Ababsa, A.Derdour, T.Roisnel, J.A.Saez, L.R.Domingo, F.Mongin|2008|Org.Biomol.Chem.|6|3144|doi:10.1039/b804856h

Space GroupCrystallographyCrystal SystemCrystal StructureCell Parameterscis-2-(4-Methoxyphenyl)-55-dicyano-spiro(13-dioxolane-43'-indolin)-2'-oneExperimental 3D Coordinates
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CCDC 688221: Experimental Crystal Structure Determination

2009

Related Article: G.Bentabed-Ababsa, A.Derdour, T.Roisnel, J.A.Saez, P.Perez, E.Chamorro, L.R.Domingo, F.Mongin|2009|J.Org.Chem.|74|2120|doi:10.1021/jo8027104

Space GroupCrystallographyCrystal SystemCrystal StructureCell Parameterscis-2-(4-Methoxyphenyl)-5-(2-thienyl)-13-dioxolane-44-dicarbonitrileExperimental 3D Coordinates
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CCDC 654057: Experimental Crystal Structure Determination

2009

Related Article: G.Bentabed-Ababsa, A.Derdour, T.Roisnel, J.A.Saez, L.R.Domingo, F.Mongin|2008|Org.Biomol.Chem.|6|3144|doi:10.1039/b804856h

Space GroupCrystallographyCrystal SystemCrystal StructureCell Parameterscis-55-Dicyano-1'-methyl-2-phenyl-spiro(13-dioxolane-43'-indolin)-2'-oneExperimental 3D Coordinates
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CCDC 688223: Experimental Crystal Structure Determination

2009

Related Article: G.Bentabed-Ababsa, A.Derdour, T.Roisnel, J.A.Saez, P.Perez, E.Chamorro, L.R.Domingo, F.Mongin|2009|J.Org.Chem.|74|2120|doi:10.1021/jo8027104

Space GroupCrystallographyCrystal SystemCrystal StructureCell Parameterscis-5-(13-Benzodioxol-5-yl)-2-(4-methoxyphenyl)-13-dioxolane-44-dicarbonitrileExperimental 3D Coordinates
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