Quantum chemical study of bis(L- histidinato)copper(II) surrounded with water molecules (CROSBI ID 601857)
Prilog sa skupa u zborniku | sažetak izlaganja sa skupa | međunarodna recenzija
Podaci o odgovornosti
Marković, Marijana ; Ramek, Michael ; Sabolović, Jasmina
engleski
Quantum chemical study of bis(L- histidinato)copper(II) surrounded with water molecules
In bis(L-histidinato)copper(II), the amino acid L- histidine can bind to copper(II) in glycine-like, histamine-like, and imidazole-propionic acid-like coordination modes. At physiological pH 7.3, the extended X-ray absorption fine structure (EXAFS) and X-ray absorption near-edge structure measurements in aqueous solution suggested a six- coordination as the most prevalent structure, with both L-histidine ligands bound in the histamine- like way, and four N atoms at a distance of 1.98- 1.99 Å from the central Cu(II) [1, 2]. However, those measurements did not give full details on the geometry of the complex. To get better understanding of intramolecular and intermolecular interactions on the molecular geometry and relative energies, we have investigated the relative stability of four selected conformers of bis(L- histidinato)copper(II) surrounded with a number of water molecules by using quantum chemical DFT/B3LYP method and LanL2DZ{;D95v+(d)}; basis set. The vibration wavenumbers of the equilibrium bis(L-histidinato)copper(II)∙20H2O structures were calculated and assigned. The comparison of the calculated IR and Raman spectra with the experimental ones for the bis(L- histidinato)copper(II) complex in aqueous solution at pH 8 [1] will be discussed. [1] J. G. Mesu, T. Visser, F. Soulimani, E. E. van Faassen, ; P. de Peinder, A. M. Beale, B. M. Weckhuysen, Inorg. Chem. 45 (2006) 1960−1971. [2] Y. Pan, L. Y. Zhang, Y. Z. Liu, Chin, J. Chem. Phys. 24 (2011) 451−456.
copper; L-histidine; B3LYP; water molecules; Raman spectra
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Podaci o prilogu
PO-192-PO-192.
2013.
objavljeno
Podaci o matičnoj publikaciji
15. Österreichische Chemietage 2013, Austrian Chemistry Days, Book of Abstracts
Gescheidt-Demner, Georg
Graz: Graz University of Technology
Podaci o skupu
15. Österreichische Chemietage 2013, Austrian Chemistry Days
poster
23.09.2013-26.09.2013
Graz, Austrija