Naslov
Molecular modeling of crystallization processes of trans and cis bis(L-valinato)copper(II) from aqueous solution

Autori
Marković, Marijana ; Sabolović, Jasmina

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

Izvornik
Book Of Abstracts, The 5th Central European Conference – Chemistry towards Biology / Abramić, Marija ; Maksić, Zvonimir, Salopek-Sondi, Branka ; Tomić, Sanja ; Vianello, Robert - Zagreb : Institut Ruđer Bošković, 2010, 101-101

ISBN
13978-953-6690-83-1

Skup
The 5th Central European Conference – Chemistry towards Biology

Mjesto i datum
Primošten, Hrvatska, 08.09.2010. - 11.09.2010

Vrsta sudjelovanja
Poster

Vrsta recenzije
Međunarodna recenzija

Ključne riječi
molecular modeling; copper(II); amino acid; molecular dynamics; molecular mechanics

Sažetak
Heating of cis aquabis(L-valinato)copper(II) at 90°C and subsequent recrystallization of the heated compound from aqueous solutions yielded anhydrous trans bis(L-valinato)copper(II). To resolve if the heating affected the structural changes that steered the crystallization process, conformational analyses were performed for cis- and trans- conformers in vacuo and in crystal by molecular mechanics, and in aqueous solution by molecular dynamics simulations using the force field FFWa-SPCE[1]. The conformational analyses yielded that trans- conformers were the most stable in vacuo, but cis-conformers could form more favorable intermolecular interactions than trans-ones, and both cis- and trans- conformers were predicted to exist simultaneously in aqueous solution. The unit cell packing predictions suggest that cis-isomer required water molecules to form more energetically stable crystal lattice packings than trans-isomer, in accordance with their X–ray crystal structures[2]. Fifty- nanosecond molecular dynamics simulations completed at 298 K and 370 K for the system containing 84 complexes and 84 water molecules suggested thoroughgoing cis- to trans- transformation at higher temperature. Prevalence of trans-conformers in water may explain the crystallization of trans-isomer. The association of the complexes (crystallization nucleus) in aqueous solution is predicted to proceed firstly from dimers up to pentamers by weak Cu-to- Ocarboxylato bonds. These aggregations bind together via water molecule’s layer until they acquire appropriate positions for noncovalent bonding alike in real crystal structures. [1] J. Sabolović, V. Gomzi, J. Chem. Theory Comput. 2009, 5, 1940–1954. [2] M. Marković, N. Judaš, J. Sabolović, Cryst Growth Des. 2010, submitted

Izvorni jezik
Engleski

Znanstvena područja
Fizika, Kemija

POVEZANOST RADA