Molecular modeling of crystallization processes of trans and cis bis(L-valinato)copper(II) from aqueous solution (CROSBI ID 566348)
Prilog sa skupa u zborniku | sažetak izlaganja sa skupa | međunarodna recenzija
Podaci o odgovornosti
Marković, Marijana ; Sabolović, Jasmina
engleski
Molecular modeling of crystallization processes of trans and cis bis(L-valinato)copper(II) from aqueous solution
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
molecular modeling; copper(II); amino acid; molecular dynamics; molecular mechanics
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Podaci o prilogu
101-101.
2010.
objavljeno
Podaci o matičnoj publikaciji
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
13978-953-6690-83-1
Podaci o skupu
The 5th Central European Conference-Chemistry towards Biology
poster
08.09.2010-11.09.2010
Primošten, Hrvatska