Naslov
Quantum chemical study of bis(L- histidinato)copper(II) surrounded with water molecules

Autori
Marković, Marijana ; Ramek, Michael ; Sabolović, Jasmina

Vrsta, podvrsta i kategorija rada
Sažeci sa skupova, sažetak, znanstveni

Izvornik
15. Österreichische Chemietage 2013, Austrian Chemistry Days, Book of Abstracts / Gescheidt-Demner, Georg - Graz : Graz University of Technology, 2013, PO-192

Skup
15. Österreichische Chemietage 2013, Austrian Chemistry Days

Mjesto i datum
Graz, Austrija, 23.09.2013. - 26.09.2013

Vrsta sudjelovanja
Poster

Vrsta recenzije
Međunarodna recenzija

Ključne riječi
copper; L-histidine; B3LYP; water molecules; Raman spectra

Sažetak
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.

Izvorni jezik
Engleski

Znanstvena područja
Fizika, Kemija

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