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Updated: Feb 18, 2026
Quantifying the Binding Interactions Between CuII and Peptide Residues in the Presence and Absence of Chromophores
Published on: April 5, 2022
X-ray structure and density functional theory studies of an unexpected product:
Maddalena Corsini1, Piero Zanello, Renzo Cini
1Dipartimento di Chimica, Universitá di Siena, Via A. De Gasperi 2, I-53100 Siena, Italy.
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.
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