Search results for "tin-119"

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Relativistic DFT Calculation of (119)Sn Chemical Shifts and Coupling Constants in Tin Compounds.

2006

The nuclear shielding and spin-spin coupling constants of (119)Sn in stannane, tetramethylstannane, methyltin halides Me4-nSnXn (X = Cl, Br, I; n = 1-3), tin halides, and some stannyl cations have been investigated computationally by DFT methods and Slater all-electron basis sets, including relativistic effects by means of the zeroth order regular approximation (ZORA) method up to spin-orbit coupling. Calculated (119)Sn chemical shifts generally correlate well with experimental values, except when several heavy halogen atoms, especially iodine, are bound to tin. In such cases, calculated chemical shifts are almost constant at the scalar (spin-free) ZORA level; only at the spin-orbit level i…

Coupling constantchemistry.chemical_classificationNMR spectroscopy; computational chemistry; tin compounds; tin-119Chemical shifttin compoundsHalidechemistry.chemical_elementOrganotin(IV) NMR DFT coupling constantstin-119Stannanecomputational chemistryComputer Science Applicationschemistry.chemical_compoundNMR spectroscopychemistryComputational chemistryHalogenPhysics::Atomic and Molecular ClustersPhysics::Chemical PhysicsPhysical and Theoretical ChemistryTinRelativistic quantum chemistryAlkylJournal of chemical theory and computation
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Structure ofD-ribonic acid-dimethyltin(IV) in coordinating solvents: an experimental and DFT119Sn NMR study

2006

We have investigated a newly synthesized complex of D-ribonic acid with dimethyltin(IV). The structure of the complex in solution has been characterized by means of 1 H, 13 C, and 119 Sn NMR and by DFT calculations. The comparison of experimental and computational results allowed the determination of the stable conformation in solution as well as the detection of a dimerization process. Moreover, evidence is given of active coordination of the metal by the solvent.

organotin compounds; ribonic acid; carbohydrate-metal complexes; 119Sn NMR; DFT calculationsChemistryOrganic Chemistrycarbohydratestin compoundstin-119carbohydrates; tin compounds; tin-119; NMR spectroscopy; computational chemistrycomputational chemistryMetalSolventNMR spectroscopyComputational chemistryvisual_art119Sn NMR Carbohydrate-metal complexes DFT calculations Organotin compounds Ribonic acidvisual_art.visual_art_mediumOrganic chemistryPhysical and Theoretical ChemistryJournal of Physical Organic Chemistry
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