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izvor podataka: crosbi

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

Marković, Marijana ; Judaš, Nenad ; Sabolović, Jasmina Molecular modeling in crystalline surroundings and single-crystal X-ray diffraction of trans and cis bis(L-valinato)copper(II) crystal and molecular structures // Book of Abstracts and Program, 10th International Symposium and Summer School on Bioanalysis / Matković-Čalogović, Dubravka ; Milić, Dalibor ; Prugovečki, Biserka et al. (ur.). Zagreb, 2010. str. 61-61

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)

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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

Povezanost rada

Fizika, Kemija