DFT Calculation of 1J(119Sn,13C) and 2J(119Sn,1H) Coupling Constants in Di- and Trimethyltin(IV) Compounds

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• 作者：Girolamo Casella ; Francesco Ferrante ; Giacomo Saielli
• 刊名：Inorganic Chemistry
• 出版年：2008
• 出版时间：June 2, 2008
• 年：2008
• 卷：47
• 期：11
• 页码：4796 - 4807
• 全文大小：1755K
• 年卷期：v.47,no.11(June 2, 2008)
• ISSN：1520-510X

文摘

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-ζ 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.