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Pregled bibliografske jedinice broj: 950973

Disorder at the Chiral Cα Center and Room- Temperature Solid-State cis–trans Isomerization ; Synthesis and Structural Characterization of Copper(II) Complexes with D-allo, L-Isoleucine


Pejić, Jelena; Vušak, Darko; Szalontai, Gábor; Prugovečki, Biserka; Mrvoš-Sermek, Draginja; Matković-Čalogović, Dubravka; Sabolović, Jasmina
Disorder at the Chiral Cα Center and Room- Temperature Solid-State cis–trans Isomerization ; Synthesis and Structural Characterization of Copper(II) Complexes with D-allo, L-Isoleucine // Crystal growth & design, 18 (2018), 9; 5138-5154 doi:10.1021/acs.cgd.8b00589 (međunarodna recenzija, članak, znanstveni)


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Naslov
Disorder at the Chiral Cα Center and Room- Temperature Solid-State cis–trans Isomerization ; Synthesis and Structural Characterization of Copper(II) Complexes with D-allo, L-Isoleucine

Autori
Pejić, Jelena ; Vušak, Darko ; Szalontai, Gábor ; Prugovečki, Biserka ; Mrvoš-Sermek, Draginja ; Matković-Čalogović, Dubravka ; Sabolović, Jasmina

Izvornik
Crystal growth & design (1528-7483) 18 (2018), 9; 5138-5154

Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni

Ključne riječi
copper(II) complexes ; isoleucine ; solid-state transformations ; disorder at chiral atom, isomerism, X-ray diffraction ; NMR spectroscopy ; density functional calculation

Sažetak
Four new complexes of copper(II) with D-allo, L- isoleucine were prepared by solution and mechanochemical synthesis: three complexes of aqua cis isomers, cis-[Cu(D-allo-Ile)2(H2O)] (2), cis-[Cu(D-allo-Ile)(L-Ile)(H2O)]0.7[Cu(L- Ile)2(H2O)]0.3 (3), cis-[Cu(D-allo- Ile)2(H2O)]0.75[Cu(D-allo-Ile)(L-Ile)(H2O)]0.25 (4), and anhydrous trans-[Cu(D-allo-Ile)(L-Ile)] (5). The previously characterized orthorhombic cis-[Cu(L-Ile)2(H2O)] (1a) cocrystallized with 3 and either 2 or 4, depending on the synthetic conditions. In 2, a disorder of the side chain was found, while 3 and 4 had a rare positional disorder of two diastereomers, namely, D-allo- Ile and L-Ile, resulting in two positions of the Cα chiral center in their crystal structures. The complexes were analyzed by X-ray diffraction methods, solid-state NMR spectroscopy, and density functional theory calculated 13C and 1H Fermi contact shifts. Room-temperature solid- state cis-to-trans isomerization of Cu(D-allo- Ile)(L-Ile) occurred by liquid-assisted grinding (LAG) of 3 with methanol, by aging in methanol vapor, and by soaking 3 in methanol. The latter was a fast process. The isomerization also happened in the 140–160 °C temperature interval. Reverse trans-to-cis isomerization occurred by LAG of 5 with water and very slowly by aging in water vapor. Low activation energy for the Cu(D- allo-Ile)(L-Ile) cis–trans isomerization in the solid state could explain why subtle changes in the experimental conditions affected the final product.

Izvorni jezik
Engleski

Znanstvena područja
Fizika, Kemija



POVEZANOST RADA


Projekti:
MZOS-022-0222148-2822 - Modeliranje i međudjelovanje kompleksa prijelaznih metala i bioliganada (Sabolović, Jasmina, MZOS ) ( POIROT)
IP-2014-09-3500 - Fiziološki i stereokemijski važni kompleksi bakra (II) s aminokiselinama: molekulsko modeliranje kombinirano s eksperimentalnim istraživanjima (CopperAminoAcidates) (Sabolović, Jasmina, HRZZ - 2014-09) ( POIROT)
HRZZ-IP-2014-09-4274 - Esencijalni metalni ioni u proteinima iz Heliobacter pylori i modelnim spojevima-struktura u funkcija/svojstvo (ProtModStruct) (Matković-Čalogović, Dubravka, HRZZ - 2014-09) ( POIROT)

Ustanove:
Institut za medicinska istraživanja i medicinu rada, Zagreb,
Prirodoslovno-matematički fakultet, Zagreb

Poveznice na cjeloviti tekst rada:

doi pubs.acs.org

Citiraj ovu publikaciju:

Pejić, Jelena; Vušak, Darko; Szalontai, Gábor; Prugovečki, Biserka; Mrvoš-Sermek, Draginja; Matković-Čalogović, Dubravka; Sabolović, Jasmina
Disorder at the Chiral Cα Center and Room- Temperature Solid-State cis–trans Isomerization ; Synthesis and Structural Characterization of Copper(II) Complexes with D-allo, L-Isoleucine // Crystal growth & design, 18 (2018), 9; 5138-5154 doi:10.1021/acs.cgd.8b00589 (međunarodna recenzija, članak, znanstveni)
Pejić, J., Vušak, D., Szalontai, G., Prugovečki, B., Mrvoš-Sermek, D., Matković-Čalogović, D. & Sabolović, J. (2018) Disorder at the Chiral Cα Center and Room- Temperature Solid-State cis–trans Isomerization ; Synthesis and Structural Characterization of Copper(II) Complexes with D-allo, L-Isoleucine. Crystal growth & design, 18 (9), 5138-5154 doi:10.1021/acs.cgd.8b00589.
@article{article, year = {2018}, pages = {5138-5154}, DOI = {10.1021/acs.cgd.8b00589}, keywords = {copper(II) complexes, isoleucine, solid-state transformations, disorder at chiral atom, isomerism, X-ray diffraction, NMR spectroscopy, density functional calculation}, journal = {Crystal growth and design}, doi = {10.1021/acs.cgd.8b00589}, volume = {18}, number = {9}, issn = {1528-7483}, title = {Disorder at the Chiral Cα Center and Room- Temperature Solid-State cis–trans Isomerization ; Synthesis and Structural Characterization of Copper(II) Complexes with D-allo, L-Isoleucine}, keyword = {copper(II) complexes, isoleucine, solid-state transformations, disorder at chiral atom, isomerism, X-ray diffraction, NMR spectroscopy, density functional calculation} }
@article{article, year = {2018}, pages = {5138-5154}, DOI = {10.1021/acs.cgd.8b00589}, keywords = {copper(II) complexes, isoleucine, solid-state transformations, disorder at chiral atom, isomerism, X-ray diffraction, NMR spectroscopy, density functional calculation}, journal = {Crystal growth and design}, doi = {10.1021/acs.cgd.8b00589}, volume = {18}, number = {9}, issn = {1528-7483}, title = {Disorder at the Chiral Cα Center and Room- Temperature Solid-State cis–trans Isomerization ; Synthesis and Structural Characterization of Copper(II) Complexes with D-allo, L-Isoleucine}, keyword = {copper(II) complexes, isoleucine, solid-state transformations, disorder at chiral atom, isomerism, X-ray diffraction, NMR spectroscopy, density functional calculation} }

Časopis indeksira:


  • Current Contents Connect (CCC)
  • Web of Science Core Collection (WoSCC)
    • Science Citation Index Expanded (SCI-EXP)
    • SCI-EXP, SSCI i/ili A&HCI
  • Scopus


Citati:





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