Home
Resources
Publications
X-ray Structure and Density Functional Theory Studies of an Unexpected Product: trans-bis{2-[(2-cyanoethyl)iminomethyl]phenolato}copper(II)

X-ray Structure and Density Functional Theory Studies of an Unexpected Product: trans-bis{2-[(2-cyanoethyl)iminomethyl]phenolato}copper(II)

Maddalena Corsini, Piero Zanello, Renzo Cini, Gabriella Tamasi

Acta Crystallogr C. 2009 Jun;65(Pt 6):m219-23.

PMID: 19498229

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.

Chemicals Related in the Paper:

Catalog Number	Product Name	Structure	CAS Number	Price
AP74507623	Bis(pentamethylcyclopentadienyl)cobalt(II)		74507-62-3	Price

As a specialist in analytical chemical Products, Alfa Chemistry offers consumers a wealth of raw materials and a full range of technologies and services.

QUICK LINKS

HEADQUARTERS

Tel:

Fax:

Email: