title: DFT calculation of 1J(119Sn,13C) and 2J(119Sn,1H) coupling constants in di- and trimethyltin(IV) compounds.
abstract: We have tested several computational protocols, at the nonrelativistic DFT level of theory, for the calculation of 1J(119Sn, 13C) and 2J(119Sn, 1H) spin-spin coupling constants in di- and trimethyltin(IV) derivatives with various ligands. Quite a good agreement with experimental data has been found with several hybrid functionals and a double-zeta basis set for a set of molecules comprising tetra-, penta-, and hexa-coordinated tin(IV). Then, some of the protocols have been applied to the calculation of the 2J(119Sn, 1H) of the aquodimethyltin(IV) ion and dimethyltin(IV) complex with D-ribonic acid and to the calculation of 1J(119Sn, 13C) and 2J(119Sn, 1H) of the dimethyltin(IV)-glycylglycine and glycylhistidine complexes in water solutions. Solvent effects have been considered in these cases by including explicit water molecules and/or the solvent reaction field, resulting in a good agreement with experimental data. The proposed protocols constitute a helpful tool for the structural determination of di- and triorganotin(IV) derivatives.
authors.affiliation: Dipartimento di Chimica Inorganica e Analitica Stanislao Cannizzaro, Università di Palermo, Palermo, Italy.
authors.forename: Girolamo
authors.initials: G
authors.lastname: Casella
authors.forename: Francesco
authors.initials: F
authors.lastname: Ferrante
authors.forename: Giacomo
authors.initials: G
authors.lastname: Saielli
mesh_terms: D002247:Carbon Isotopes; D004151:Dipeptides / Q000737:chemistry; D006033:Glycylglycine / Q000737:chemistry; D006859:Hydrogen / Q000737:chemistry*; D009947:Organotin Compounds / Q000737:chemistry*; D011789:Quantum Theory; D012997:Solvents / Q000737:chemistry; D014001:Tin / Q000737:chemistry*; D014298:Trimethyltin Compounds / Q000737:chemistry*; D014867:Water / Q000737:chemistry
chemical_list: D002247:Carbon Isotopes; D004151:Dipeptides; D009947:Organotin Compounds; D012997:Solvents; D014298:Trimethyltin Compounds; D014867:Water; D006033:Glycylglycine; C046488:trimethyltin; C039760:dimethyltin; C027787:glycylhistidine; D014001:Tin; D006859:Hydrogen