The title compound, [Cu(C(10)H(9)N(2)O)(2)] or [Cu(II)(CYMB)(2)], (I), was obtained in an attempt to reduce trans-bis(2-{[3,5-bis-(trifluoromethyl) phenyl] iminomethyl} phenolato) copper(II), [Cu(TIMB)(2)], (II), with bis(pentamethylcyclopentadienyl)-cobalt(II) [decamethylcobaltocene, Cp*(2)Co, (III)]. The molecular structure of (I) has the Cu(II) centre located on an inversion centre of the C2/c space group. A density functional theory (DFT) analysis at the B3LYP/Lanl2dz(CuF); 6-31G**(CHNO) level performed in order to optimize the structures of the free ligands CYMB(-) and TIMB(-), and the metal complexes [Cu(I/II)(CYMB)(2)](-/0) and [Cu(I/II)(TIMB)(2)](-/0), reproduced well the X-ray diffraction structure and allowed us to infer the insertion of the cyanomethide anion on the 3,5-bis(trifluoromethyl) phenyl system from an evaluation of the Mulliken atomic charges and the electronic energies.

Corsini, M., Zanello, P., Cini, R., Tamasi, G. (2009). X-ray structure and density functional theory studies of an unexpected product: trans-bis{2-[(2-cyanoethyl)iminomethyl]phenolato}copper(II). ACTA CRYSTALLOGRAPHICA. SECTION C, CRYSTAL STRUCTURE COMMUNICATIONS, 65(6), m219-m223 [10.1107/S0108270109014437].

X-ray structure and density functional theory studies of an unexpected product: trans-bis{2-[(2-cyanoethyl)iminomethyl]phenolato}copper(II)

CORSINI, MADDALENA;ZANELLO, PIERO;CINI, RENZO;TAMASI, GABRIELLA
2009-01-01

Abstract

The title compound, [Cu(C(10)H(9)N(2)O)(2)] or [Cu(II)(CYMB)(2)], (I), was obtained in an attempt to reduce trans-bis(2-{[3,5-bis-(trifluoromethyl) phenyl] iminomethyl} phenolato) copper(II), [Cu(TIMB)(2)], (II), with bis(pentamethylcyclopentadienyl)-cobalt(II) [decamethylcobaltocene, Cp*(2)Co, (III)]. The molecular structure of (I) has the Cu(II) centre located on an inversion centre of the C2/c space group. A density functional theory (DFT) analysis at the B3LYP/Lanl2dz(CuF); 6-31G**(CHNO) level performed in order to optimize the structures of the free ligands CYMB(-) and TIMB(-), and the metal complexes [Cu(I/II)(CYMB)(2)](-/0) and [Cu(I/II)(TIMB)(2)](-/0), reproduced well the X-ray diffraction structure and allowed us to infer the insertion of the cyanomethide anion on the 3,5-bis(trifluoromethyl) phenyl system from an evaluation of the Mulliken atomic charges and the electronic energies.
2009
Corsini, M., Zanello, P., Cini, R., Tamasi, G. (2009). X-ray structure and density functional theory studies of an unexpected product: trans-bis{2-[(2-cyanoethyl)iminomethyl]phenolato}copper(II). ACTA CRYSTALLOGRAPHICA. SECTION C, CRYSTAL STRUCTURE COMMUNICATIONS, 65(6), m219-m223 [10.1107/S0108270109014437].
File in questo prodotto:
File Dimensione Formato  
22-ActaCrysC(2009)-CuCYMB.pdf

non disponibili

Tipologia: PDF editoriale
Licenza: NON PUBBLICO - Accesso privato/ristretto
Dimensione 361.71 kB
Formato Adobe PDF
361.71 kB Adobe PDF   Visualizza/Apri   Richiedi una copia

I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.

Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11365/1019812