Structural studies of PCU-hydrazones: NMR spectroscopy, X-ray diffractions, and DFT calculations (CROSBI ID 171270)
Prilog u časopisu | izvorni znanstveni rad | međunarodna recenzija
Podaci o odgovornosti
Veljković, Jelena ; Šekutor, Marina ; Molčanov, Krešimir ; Lo, Rabindranath ; Ganguly, Bishwajit ; Mlinarić-Majerski, Kata
engleski
Structural studies of PCU-hydrazones: NMR spectroscopy, X-ray diffractions, and DFT calculations
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.
PCU-hydrazones ; NMR-spectroscopy ; X-ray structural characterization ; density functional calculations
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Podaci o izdanju
997 (1/3)
2011.
46-52
objavljeno
0022-2860
1872-8014
10.1016/j.molstruc.2011.04.030