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Titolo:
Structure, solvation, and bonding in pentacyano(L)ferrate(II) ions (L=aliphatic amine): a density functional study
Autore:
Gonzalez-Lebrero, MC; Turjanski, AG; Olabe, JA; Estrin, DA;
Indirizzi:
Univ Buenos Aires, Fac Ciencias Exactas & Nat, Dept Quim Inorgan Analit & Quim Fis, Buenos Aires, DF, Argentina Univ Buenos Aires Buenos Aires DF Argentina Buenos Aires, DF, Argentina Univ Buenos Aires, Fac Ciencias Exactas & Nat, INQUIMAE, Buenos Aires, DF,Argentina Univ Buenos Aires Buenos Aires DF Argentina , Buenos Aires, DF,Argentina
Titolo Testata:
JOURNAL OF MOLECULAR MODELING
fascicolo: 7, volume: 7, anno: 2001,
pagine: 201 - 206
SICI:
1610-2940(2001)7:7<201:SSABIP>2.0.ZU;2-9
Fonte:
ISI
Lingua:
ENG
Soggetto:
M(CO)(6) M=CR; CYANOIRON(II) COMPLEXES; ELECTRONIC-STRUCTURE; DISSOCIATION-ENERGY; EXCHANGE-ENERGY; MO; METHYLPYRAZINIUM; APPROXIMATION; ACCURATE; SOLVENT;
Keywords:
solvent effects; DFT; transition metal complexes;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Life Sciences
Physical, Chemical & Earth Sciences
Citazioni:
47
Recensione:
Indirizzi per estratti:
Indirizzo: Estrin, DA Univ Buenos Aires, Fac Ciencias Exactas & Nat, Dept Quim Inorgan Analit & Quim Fis, Ciudad Univ,Pabellon 2,C1428EHA, Buenos Aires, DF, Argentina Univ Buenos Aires Ciudad Univ,Pabellon 2,C1428EHA Buenos Aires DF Argentina
Citazione:
M.C. Gonzalez-Lebrero et al., "Structure, solvation, and bonding in pentacyano(L)ferrate(II) ions (L=aliphatic amine): a density functional study", J MOL MODEL, 7(7), 2001, pp. 201-206

Abstract

Quantum chemical calculations using density functional theory have been carried out to investigate the influence of aqueous solvation on the structure and bonding in [Fe(CN)(5)L](3-) with L an aliphatic amine (ammonia, methylamine, hydrazine, and ethylenediamine). Gas phase equilibrium geometries were fully optimized at the generalized gradient approximation (GGA) level. Solvent effects were modeled within the DFT methodology by using a discreteelectrostatic representation of the water molecules in the first solvationshell. For the hydrazine and ethylenediamine complexes in vacuum we found two internal hydrogen bonds between the terminal amino group hydrogens and two equatorial cyanide ligands. However, considering the first solvation shell, an open structure in which the terminal amino group is solvated by water molecules becomes more stable in the ethylenediamine case. Metal-L dissociation energies were computed in vacuum, taking the first solvation shell into account. The results obtained were compared with experimental kinetic data in aqueous solution in order to assess the role of solvation in the reactivity of these complexes.

ASDD Area Sistemi Dipartimentali e Documentali, Università di Bologna, Catalogo delle riviste ed altri periodici
Documento generato il 06/04/20 alle ore 08:10:59