A DFT study of the vicinal 3J(119Sn,13C) and 3J(119Sn,1H) coupling constants in trimethyl- and chlorodimethylstannyl propanoates
- Autori: Bagno, A; Casella, G; Ferrante, F; Saielli, G
- Anno di pubblicazione: 2013
- Tipologia: Articolo in rivista (Articolo in rivista)
- Parole Chiave: OrganoTin(IV), 119Sn NMR, 119Sn couplings ,Karplus , DFT, Relativistic ZORA
- OA Link: http://hdl.handle.net/10447/73046
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 3J(119Sn,13C) and 3J(119Sn,1H) vicinal couplings for a series of flexible organotin(IV) derivatives with formula XMe2SnCHRCHR0COOMe (X ¼ Me, Cl; R, R0 ¼ 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 3J(119Sn,13C) and 3J(119Sn,1H).