http://www.cnr.it/ontology/cnr/individuo/prodotto/ID55066
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)
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- Girolamo Casella; Francesco Ferrante; Giacomo Saielli (literal)
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- http://pubs.acs.org/doi/abs/10.1021/ic8000976 (literal)
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- 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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