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Pregled bibliografske jedinice broj: 510697

Structural studies of PCU-hydrazones: NMR spectroscopy, X-ray diffractions, and DFT calculations


Veljković, Jelena; Šekutor, Marina; Molčanov, Krešimir; Lo, Rabindranath; Ganguly, Bishwajit; Mlinarić-Majerski, Kata
Structural studies of PCU-hydrazones: NMR spectroscopy, X-ray diffractions, and DFT calculations // Journal of molecular structure, 997 (2011), 1/3; 46-52 doi:10.1016/j.molstruc.2011.04.030 (međunarodna recenzija, članak, znanstveni)


Naslov
Structural studies of PCU-hydrazones: NMR spectroscopy, X-ray diffractions, and DFT calculations

Autori
Veljković, Jelena ; Šekutor, Marina ; Molčanov, Krešimir ; Lo, Rabindranath ; Ganguly, Bishwajit ; Mlinarić-Majerski, Kata

Izvornik
Journal of molecular structure (0022-2860) 997 (2011), 1/3; 46-52

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

Ključne riječi
PCU-hydrazones ; NMR-spectroscopy ; X-ray structural characterization ; density functional calculations

Sažetak
In this article we present a detailed structural investigation for the configurational isomers of PCU hydrazones. The structural characterization of these hydrazones was performed using NMR spectroscopy, X-ray diffraction analysis and theoretical calculations. The single crystal X-ray structures of PCU hydrazones 6B and 6C have been solved and used to conclusively confirm the characterization obtained via NMR spectra of a particular isomer. Nuclear magnetic shielding values calculated for 6A-C using DFT calculations were correlated with the experimentally determined chemical shifts. The computed results were found to be in good agreement with the observed 13C NMR values. The computed NMR results helped to ascertain the isomers of PCU hydrazones 4A-C.

Izvorni jezik
Engleski

Znanstvena područja
Kemija



POVEZANOST RADA


Projekt / tema
098-0982933-2911 - Kavezasti spojevi: ugradbene jedinice u molekularnim sustavima (Kata Majerski, )
098-1191344-2943 - Protein-ligand međudjelovanja na atomnoj razini (Marija Luić, )

Ustanove
Institut "Ruđer Bošković", Zagreb

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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