Search results for "perfluoro-2-methylene-4"

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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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