DFT calculation of 1J(119Sn,13C) and 2J(119Sn,1H) coupling constants in di- and trimethyltin(IV) compounds

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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-zed 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.
Lingua originaleEnglish
pagine (da-a)4796-4807
Numero di pagine12
RivistaInorganic Chemistry
Volume47
Stato di pubblicazionePublished - 2008

All Science Journal Classification (ASJC) codes

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  • ???subjectarea.asjc.1600.1604???

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