Naslov
Quantum chemical study of (L-histidinato)(L-asparaginato)copper(II) in the gas phase and aqueous solution

Autori
Budimčić, Jelena, Ramek, Michael ; Marković, Marijana ; Mutapčić, Ilina ; Sabolović, Jasmina

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

Izvornik
17. ÖSTERREICHISCHE CHEMIETAGE 17th Austrian Chemistry Days Joint Meeting of the Swiss & Austrian Chemical Societies - Book of Abstracts / Hüsing, Nicola - Salzburg : University of Salzburg, 2017, PO-153

ISBN
978-3-900554-76-7

Skup
17. ÖSTERREICHISCHE CHEMIETAGE 17th Austrian Chemistry Days Joint Meeting of the Swiss & Austrian Chemical Societies

Mjesto i datum
Salzburg, Austrija, 25.09.2017. - 28.09.2017

Vrsta sudjelovanja
Poster

Vrsta recenzije
Međunarodna recenzija

Ključne riječi
conformational analysis, copper(II), amino acids, DFT, B3LYP, histidine, asparagine

Sažetak
The electrically neutral (L-histidinato)(L-asparaginato)copper(II) [Cu(L-His)(L-Asn)] is part of a small portion of bis(amino acidato)copper(II) complexes in blood plasma supposed to take part in the exchangeable copper pool and in transporting copper [1, 2]. The X-ray crystal and molecular structure of [Cu(L-His)(L-Asn)·H2O]·3H2O and anhydrous Cu(L-His)(L-Asn) were determined [3]. The copper(II) coordination is the same in these complexes, that is, L-His chelates in a histamine-like mode (i.e., via Nam and Nim) with the O atom in the axial position, while L-Asn coordinates in a glycinatomode (i.e., via Nam and O), with two Nam in the cis-position. Their molecular structures differ with respect to the L-Asn side chain conformations. The ESR and absorption spectra measured for Cu(L-His)(L-Asn) in aqueous solution suggested the CuN3O chromophore in the equatorial plane [4]. However, the details of the complex geometry in aqueous solutions are still unknown. To study the effects of intermolecular interactions on the complex properties, conformational analyses are performed in the gas phase and in an implicitly modeled aqueous medium using the density functional theory functional B3LYP. We examine the differences of the energy landscapes in the gas phase relative to aqueous solution, and identified the most stable coordination modes in both environments. ____ [1] P. Z. Neumann, A. Sass-Kortsak, J. Clin. Invest. 1967, 46, 646–658. [2] B. Sarkar, T. P. Kruck, Can. J. Biochem. 1967, 45, 2046–2049. [3] T. Ono, H. Shimanouchi, Y. Sasada, T. Sakurai, O. Yamauchi, A. Nakahara, Bull. Chem. Soc. Jpn. 1979, 52, 2229–2234. [4] P. Cocetta, S. Deiana, L. Erre, G. Micera, P. Piu, J. Coord. Chem. 1983, 12, 213–217.

Izvorni jezik
Engleski

Znanstvena područja
Fizika, Kemija

POVEZANOST RADA