Molecular modeling in crystalline surroundings and single-crystal X-ray diffraction of trans and cis bis(L-valinato)copper(II) crystal and molecular structures (CROSBI ID 566343)
Prilog sa skupa u zborniku | sažetak izlaganja sa skupa | međunarodna recenzija
Podaci o odgovornosti
Marković, Marijana ; Judaš, Nenad ; Sabolović, Jasmina
engleski
Molecular modeling in crystalline surroundings and single-crystal X-ray diffraction of trans and cis bis(L-valinato)copper(II) crystal and molecular structures
Heating of cis aquabis(L-valinato)copper(II) powder at 90 °C and its subsequent recrystallization from aqueous solutions yielded anhydrous trans bis(L- valinato)copper(II). To resolve if 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 calculations using the same force field FFWa-SPCE [1]. Trans-conformers were calculated to be the most stable in vacuo, but cis- conformers form more favorable intermolecular interactions. The unit cell packing predictions suggest that cis-isomer requires water molecules to form energetically more stable crystal lattice packings than trans- isomer. On the other side, trans-isomer prefers anhydrous crystal packing. These predictions are in accordance with their X- ray molecular and crystal structures. [1] J. Sabolović, V. Gomzi, J. Chem. Theory Comput. 2009, 5, 1940–1954.
copper(II) ; amino acids ; molecular modeling ; crystal structure ; molecular structure ; bis(L-valinato)copper(II)
nije evidentirano
nije evidentirano
nije evidentirano
nije evidentirano
nije evidentirano
nije evidentirano
Podaci o prilogu
61-61.
2010.
objavljeno
Podaci o matičnoj publikaciji
Book of Abstracts and Program, 10th International Symposium and Summer School on Bioanalysis
Matković-Čalogović, Dubravka ; Milić, Dalibor ; Prugovečki, Biserka ; Galić, Nives
Zagreb:
Podaci o skupu
10th International Symposium and Summer School on Bioanalysis
predavanje
07.07.2010-14.07.2010
Zagreb, Hrvatska