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RESEARCH PRODUCT
A DFT study of the vicinal 3J(119Sn,13C) and 3J(119Sn,1H) coupling constants in trimethyl- and chlorodimethyl-stannyl propanoates.
Alessandro BagnoFrancesco FerranteGirolamo CasellaGiacomo Saiellisubject
Coupling constantheteronuclear NMR spectroscopySeries (mathematics)ChemistryOrganoTin(IV) 119Sn NMR 119Sn couplings Karplus DFT Relativistic ZORAOrganic ChemistryScalar (mathematics)heteronuclear NMR spectroscopy; DFT calculations; tin compoundstin compoundsDFT calculationsBiochemistryInorganic ChemistryComputational chemistrySettore CHIM/03 - Chimica Generale E InorganicaMaterials ChemistryOverall performancePhysical and Theoretical ChemistryVicinaldescription
Abstract We have tested the performance of DFT protocols, both at the Scalar relativistic ZORA and non-relativistic level of theory, for the calculation of the 3 J( 119 Sn, 13 C) and 3 J( 119 Sn, 1 H) vicinal couplings for a series of flexible organotin(IV) derivatives with formula XMe2SnCHRCHR′COOMe (X = Me, Cl; R, R′ = Me, Ph). A satisfactory agreement between experimental and calculated vicinal couplings has been obtained by taking into account the conformational behaviour of the compounds investigated. The protocols used, mainly the relativistic one, were found to give a correct picture of the populations and a sufficiently high overall performance in calculating the vicinal couplings, thereby overcoming the use of empirical Karplus-type relationships to infer geometrical parameters from 3 J( 119 Sn, 13 C) and 3 J( 119 Sn, 1 H).
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2013-01-01 |