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

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

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

Izvornik
XXIII. hrvatski skup kemičara i kemijskih inženjera, Knjiga sažetaka / Hadžiev, Andrea ; Blažeković, Zdenko - Zagreb : Hrvatsko društvo kemijskih inženjera i tehnologa (HDKI), 2013, 173-173

ISBN
978-953-6894-50-5

Skup
XXIII. Hrvatski skup kemičara i kemijskih inženjera

Mjesto i datum
Osijek, Hrvatska, 21.04.2013. - 24.04.2013

Vrsta sudjelovanja
Poster

Vrsta recenzije
Međunarodna recenzija

Ključne riječi
copper; histidine; conformational analysis; isolated; water molecules; QM; B3LYP
(bakar; histidin; konformacijska analiza; izoliran; molekule vode; QM; B3LYP)

Sažetak
Copper is an essential transition metal complexed in metalloproteins and low-molecular-weight complexes with peptides and amino acids in biological fluids. In human blood serum, L- histidine was identified as the predominant amino acid bound to copper(II) in the bis(L- histidinato)copper(II) complex, Cu(L-His)2 [1]. L- histidne has three potential donor atoms for binding with the copper(II), that is, imidazole imido nitrogen, amino nitrogen, and carboxylato oxygen. It has been suggested by the EXAFS measurements that in aqueous solution at physiological conditions four nitrogen atoms were placed in an equatorial plane (4Neq coordination), and two oxygen atoms (either from carboxylate oxygen or a water molecule) were in the axial positions to the copper(II) [2, 3]. However, those measurements did not give full details on the geometry of the complex. In order to get better understanding of intramolecular and intermolecular effects on the molecular geometry and relative energies, we have completed a conformational analysis of isolated Cu(L-His)2 in an exhaustive effort. The analysis resulted in 83 minima, and 6 cis- and 5 trans- coordination modes. Aqueous complexes with a number of water molecules around four selected conformers were investigated too. The four conformers were: two conformers with the experimentally suggested 4Neq coordination of solvated complex, the experimental crystal structure conformer, and the one calculated as the most stable in vacuo. The results obtained using quantum chemical B3LYP method and LanL2DZ{;D95v+ (d)}; basis set will be presented. [1] P. Deschamps, P. P. Kulkarni, M. Gautam-Basak, B. Sarkar, Coord. Chem. Rev. 249 (2005) 895−909. [2] 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. [3] 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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