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Pregled bibliografske jedinice broj: 1072435

Symmetry breaking in the solid state of 9,10- anthracene amino acid conjugates as seen by X-ray diffraction and NMR spectroscopy


Perić, Berislav; Szalontai, Gabor; Borovina, Mladen; Vikić-Topić, Dražen; Srećko Kirin
Symmetry breaking in the solid state of 9,10- anthracene amino acid conjugates as seen by X-ray diffraction and NMR spectroscopy // Journal of molecular structure, 1221 (2020), 128834, 14 doi:10.1016/j.molstruc.2020.128834 (međunarodna recenzija, članak, znanstveni)


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Naslov
Symmetry breaking in the solid state of 9,10- anthracene amino acid conjugates as seen by X-ray diffraction and NMR spectroscopy

Autori
Perić, Berislav ; Szalontai, Gabor ; Borovina, Mladen ; Vikić-Topić, Dražen ; Srećko Kirin

Izvornik
Journal of molecular structure (0022-2860) 1221 (2020); 128834, 14

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

Ključne riječi
Anthracenes ; Amino acids ; X-ray diffraction ; Solid state NMR ; GIPAW calculations

Sažetak
Three novel structures of 9, 10-anthracene amino acid conjugates have been determined by combination of single crystal and powder X-ray diffraction measurements, pseudopotential plane wave DFT optimizations and 13C solid state NMR spectroscopy, including GIPAW calculation of the NMR parameters. All three structures show anti- conformation of amino acid side chains attached to the anthracene unit. For compounds Ant–(CO– Phe-OMe)2, (1) and Ant–(CO–Gly-Phe-OMe)2 (2), anti-conformation is in accordance with nearly centrosymmetric crystallographic structures, while for Ant–(CO–Val-OMe)2 (3), anti- conformation is in accordance with approximate 2-fold molecular axis passing through the plane of anthracene unit. Centres of inversion in 1 and 2 are approximate due to the usage of optically pure amino acids. Rotation axis in 3 is approximate due to the displacement of molecules from crystallographic 2-fold axes present in tetragonal P41212 space group, resulting in a structure more accurate described in space group P212121.

Izvorni jezik
Engleski

Znanstvena područja
Kemija



POVEZANOST RADA


Projekt / tema
APS proposal GUP44052
HRZZ-IP-2014-09-1461 - Minimalni umjetni enzimi: Proširenje primjene posredne indukcije na nove supstrate i nove asimetrične reakcije (Srećko Kirin, )

Ustanove
Institut "Ruđer Bošković", Zagreb,
Sveučilište Jurja Dobrile u Puli

Citiraj ovu publikaciju

Perić, Berislav; Szalontai, Gabor; Borovina, Mladen; Vikić-Topić, Dražen; Srećko Kirin
Symmetry breaking in the solid state of 9,10- anthracene amino acid conjugates as seen by X-ray diffraction and NMR spectroscopy // Journal of molecular structure, 1221 (2020), 128834, 14 doi:10.1016/j.molstruc.2020.128834 (međunarodna recenzija, članak, znanstveni)
Perić, B., Szalontai, G., Borovina, M., Vikić-Topić, D. & Srećko Kirin (2020) Symmetry breaking in the solid state of 9,10- anthracene amino acid conjugates as seen by X-ray diffraction and NMR spectroscopy. Journal of molecular structure, 1221, 128834, 14 doi:10.1016/j.molstruc.2020.128834.
@article{article, year = {2020}, pages = {14}, DOI = {10.1016/j.molstruc.2020.128834}, chapter = {128834}, keywords = {Anthracenes, Amino acids, X-ray diffraction, Solid state NMR, GIPAW calculations}, journal = {Journal of molecular structure}, doi = {10.1016/j.molstruc.2020.128834}, volume = {1221}, issn = {0022-2860}, title = {Symmetry breaking in the solid state of 9,10- anthracene amino acid conjugates as seen by X-ray diffraction and NMR spectroscopy}, keyword = {Anthracenes, Amino acids, X-ray diffraction, Solid state NMR, GIPAW calculations}, chapternumber = {128834} }

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


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