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Molecular modeling in crystalline surroundings and single-crystal X-ray diffraction of trans and cis bis(L-valinato)copper(II) crystal and molecular structures


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 ; Galić, Nives (ur.).
Zagreb, 2010. str. 61-61 (predavanje, međunarodna recenzija, sažetak, znanstveni)


Naslov
Molecular modeling in crystalline surroundings and single-crystal X-ray diffraction of trans and cis bis(L-valinato)copper(II) crystal and molecular structures

Autori
Marković, Marijana ; Judaš, Nenad ; Sabolović, Jasmina

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

Izvornik
Book of Abstracts and Program, 10th International Symposium and Summer School on Bioanalysis / Matković-Čalogović, Dubravka ; Milić, Dalibor ; Prugovečki, Biserka ; Galić, Nives - Zagreb, 2010, 61-61

Skup
10th International Symposium and Summer School on Bioanalysis

Mjesto i datum
Zagreb, Hrvatska, 07-14. 07. 2010

Vrsta sudjelovanja
Predavanje

Vrsta recenzije
Međunarodna recenzija

Ključne riječi
Copper; amino acids; molecular modeling; crystal structure; molecular structure; bis(L-valinato)copper(II)
(Copper(II); amino acids; molecular modeling; crystal structure; molecular structure; bis(L-valinato)copper(II))

Sažetak
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.

Izvorni jezik
Engleski

Znanstvena područja
Fizika, Kemija



POVEZANOST RADA


Projekt / tema
022-0222148-2822 - Modeliranje i međudjelovanje kompleksa prijelaznih metala i bioliganada (Jasmina Sabolović, )
098-1191344-2860 - Proučavanje biomakromolekula računalnim metodama i razvoj novih algoritama (Sanja Tomić, )
119-1193079-1084 - Strukturno istraživanje bioloških makromolekula metodom rentgenske difrakcije (Dubravka Matković-Čalogović, )

Ustanove
Institut za medicinska istraživanja i medicinu rada, Zagreb