We have tested the performance of DFT protocols, both at the Scalar relativistic ZORA and non-relativisticlevel of theory, for the calculation of the 3J(119Sn,13C) and 3J(119Sn,1H) vicinal couplings for a series offlexible organotin(IV) derivatives with formula XMe2SnCHRCHR0COOMe (X ¼ Me, Cl; R, R0 ¼ Me, Ph). Asatisfactory agreement between experimental and calculated vicinal couplings has been obtained bytaking 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 highoverall performance in calculating the vicinal couplings, thereby overcoming the use of empiricalKarplus-type relationships to infer geometrical parameters from 3J(119Sn,13C) and 3J(119Sn,1H).
|Numero di pagine||7|
|Rivista||Journal of Organometallic Chemistry|
|Stato di pubblicazione||Published - 2013|
All Science Journal Classification (ASJC) codes
- Physical and Theoretical Chemistry
- Organic Chemistry
- Inorganic Chemistry
- Materials Chemistry
Casella, G., Ferrante, F., Saielli, G., & Bagno, A. (2013). A DFT study of the vicinal 3J(119Sn,13C) and 3J(119Sn,1H) coupling constantsin trimethyl- and chlorodimethylstannyl propanoates. Journal of Organometallic Chemistry, 724, 139-146.