H and C NMR spectroscopy of 9-acridinones |
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Authors: | Anna Bou?ykLudwika Jó?wiak Jerzy B?a?ejowski |
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Institution: | Faculty of Chemistry, University of Gdańsk, J. Sobieskiego 18, 80-952 Gdansk, Poland |
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Abstract: | The 1H and 13C NMR spectra of 9-acridinone and its five derivatives dissolved in CDCl3, CD3CN and DMSO-d6 were measured in order to reveal the influence of the constitution of the compounds and features of the solvents on chemical shifts and 1H-1H coupling constants. Experimental data were compared with theoretically predicted chemical shifts, on the GIAO/DFT level of theory, for DFT (B3LYP)/6-31G∗∗ optimized geometries of molecules—also for four other 9-acridinones. This comparison helped to ascribe resonance signals in the spectra to relevant atoms and enabled revelation of relations between chemical shifts and physicochemical features of the compounds. It was found that experimentally or theoretically determined 1H and 13C chemical shifts of selected atoms correlate with theoretically predicted values of dipole moments of the molecules, as well as bond lengths, atomic partial charges and energies of HOMO. |
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Keywords: | 9-Acridinones 1H and 13C NMR spectra Assignment Theory Features |
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