http://www.cnr.it/ontology/cnr/individuo/prodotto/ID48542
Tris(pyrazol-1-yl)borate and tris(pyrazol-1-yl)methane: A DFT study of their different binding capability toward Ag(I) and Cu(I) cations (Articolo in rivista)
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- Tris(pyrazol-1-yl)borate and tris(pyrazol-1-yl)methane: A DFT study of their different binding capability toward Ag(I) and Cu(I) cations (Articolo in rivista) (literal)
- Anno
- 2009-01-01T00:00:00+01:00 (literal)
- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
- 10.1016/j.ica.2009.02.004 (literal)
- Alternative label
Casarin, M.; Forrer, D.; Garau, F.; Pandolfo, L.; Pettinari, C.; Vittadini, A. (2009)
Tris(pyrazol-1-yl)borate and tris(pyrazol-1-yl)methane: A DFT study of their different binding capability toward Ag(I) and Cu(I) cations
in Inorganica Chimica Acta (Testo stamp.)
(literal)
- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
- Casarin, M.; Forrer, D.; Garau, F.; Pandolfo, L.; Pettinari, C.; Vittadini, A. (literal)
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- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
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- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroFascicolo
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- ISI Web of Science (WOS) (literal)
- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
- [Casarin, Maurizio; Forrer, Daniel; Garau, Federica; Pandolfo, Luciano] Univ Padua, Dipartimento Sci Chim, I-35131 Padua, Italy.
[Pettinari, Claudio] Dipartimento Sci Chim, I-62032 Camerino, Italy.
[Casarin, Maurizio; Vittadini, Andrea] CNR, Ist Sci Mol, Padua, Italy.
[Casarin, Maurizio; Forrer, Daniel; Pandolfo, Luciano; Vittadini, Andrea] Consorzio Interuniv Sci & Tecnol Mat, Florence, Italy. (literal)
- Titolo
- Tris(pyrazol-1-yl)borate and tris(pyrazol-1-yl)methane: A DFT study of their different binding capability toward Ag(I) and Cu(I) cations (literal)
- Abstract
- Density functional theory has been used to study the electronic
structure of [M(tp)] and [M(tpm)](+) conformers (M = Cu, Ag; tp =
tris(pyrazol-1-yl)borate anion, tpm = tris(pyrazol-1-yl) methane) and
the energetics of their interconversions. Results for the free tp
ligand are similar to those of tpm [M. Casarin, D. Forrer, F. Garau, L.
Pandolfo, C. Pettinari, A. Vittadini, J. Phys. Chem. A 112 (2008)
6723], indicating an intrinsic instability of the tripodal conformation
(kappa(3)-like). This points out that, though frequently observed, the
kappa(3)-coordinative mode is unlikely to be directly achieved through
the interaction of M(I) with the kappa(3)-like tp/tpm conformer.
Analogously to the [M(tpm)](+) molecular ions, the energy barrier for
the kappa(2)-[M(tp)] -> kappa(3)-[M(tp)] conversion is computed to be
negligible. Though kappa(n)-[M(tp)] and kappa(n)-[M(tpm)](+) (n = 1, 2,
3) have similar metal-ligand covalent interactions, the negative charge
associated to the tp ligand makes the M-tp bonding stronger. (literal)
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