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

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  • DFT Calculation of 1J(119Sn,13C) and 2J(119Sn,1H) Coupling Constants in Di- and Trimethyltin(IV) Compounds (Articolo in rivista) (literal)
Anno
  • 2008-01-01T00:00:00+01:00 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
  • 10.1021/ic8000976 (literal)
Alternative label
  • Girolamo Casella; Francesco Ferrante; Giacomo Saielli (2008)
    DFT Calculation of 1J(119Sn,13C) and 2J(119Sn,1H) Coupling Constants in Di- and Trimethyltin(IV) Compounds
    in Inorganic chemistry; American Chemical Society, Washington (Stati Uniti d'America)
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • Girolamo Casella; Francesco Ferrante; Giacomo Saielli (literal)
Pagina inizio
  • 4796 (literal)
Pagina fine
  • 4807 (literal)
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  • http://pubs.acs.org/doi/abs/10.1021/ic8000976 (literal)
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  • 47 (literal)
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  • 12 (literal)
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  • 11 (literal)
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  • Scopu (literal)
  • ISI Web of Science (WOS) (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • Dipartimento di Chimica Inorganica e Analitica \"Stanislao Cannizzaro\", Universita` di Palermo Dipartimento di Chimica Fisica \"Filippo Accascina\", Universita` di Palermo Istituto per la Tecnologia delle Membrane del CNR, Sezione di Padova (literal)
Titolo
  • DFT Calculation of 1J(119Sn,13C) and 2J(119Sn,1H) Coupling Constants in Di- and Trimethyltin(IV) Compounds (literal)
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-? 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. (literal)
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