Naslov
THE CRYSTAL STRUCTURE PREDICTION AND MODELLING OF BIS(N, N-DIETHYLGLYCINATO)COPPER(II)

Autori
Sabolović, Jasmina

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

Izvornik
Regional Biophysics Meeting 2005, Book of abstracts with programme ; ISBN 961-90942-1-2 / Abramović. Zrinka ; Dogša, Iztok - Ljubljana : Slovenian Biophysical Society, 2005

Skup
Regional Biophysics Meeting 2005

Mjesto i datum
Zreče, Slovenija, 16.03.2005. - 20.03.2005

Vrsta sudjelovanja
Poster

Vrsta recenzije
Međunarodna recenzija

Ključne riječi
copper; amino acids; crystal; prediction; simulation; MM

Sažetak
The sterical interactions in copper(II) complexes with N, N-dialkylated amino acids have a pronounced role in determining both the most stable conformations and the crystal packing. Thus, this class of transition metal complexes represents very well suited model systems for the study of sterical interactions in metal-biomolecule compounds. The molecular mechanics force field FFW developed for modelling copper(II) amino acid complexes in simulated crystalline surroundings and for isolated molecules [1] reproduced well the experimental unit cell dimensions and molecular structure of bis(N, N-diethylglycinato)copper(II) [2]. Theoretical conformational analysis of the complex performed using FFW showed that the conformer found in the experimental crystal structure (named 1-3) was not the most stable conformer in vacuo. To verify the supposition that 1-3 is better suited for crystal packing than the most stable conformer in vacuo (named 12-12), the crystal structure of 12-12 was predicted by starting the energy minimisation from the 12-12 vacuum Cartesian coordinates and the same unit cell dimensions and molecule’ s orientation as in the experimental crystal structure. The difference between the intermolecular energy contributions of 12-12 and 1-3 equals 9.1 kcal mol-1 and gives a quantitative proof that the crystal packing forces favour the 1-3 conformation. [1] J. Sabolović, C. S. Tautermann, T. Loerting, K. R. Liedl, Inorg. Chem. 2003, 42, 2268-2279. [2] J. Sabolović, B. Kaitner, CrystEngComm Discusssion 2: New Trends in Crystal Engineering: Nottingham, Great Britain 2004, Poster Abstracts, page P.8

Izvorni jezik
Engleski

Znanstvena područja
Kemija

POVEZANOST RADA