Density functional theory: H-1- and C-13-NMR spectra of some coumarin derivatives
Trifunović, Snežana S.
Article (Published version)
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For some synthesized coumarin derivatives, H-1- and C-13-NMR isotropic chemical shifts and some other molecular properties were calculated using the density functional theory. The calculations yielded reliable results that were in good correlation with experimental data. This is a good basis for collaboration between experimentalists and quantum chemists.
Keywords:NMR spectra / Spartan 10 software / quantum chemistry / chemical shifts
Source:Journal of the Serbian Chemical Society, 2014, 79, 11, 1405-1411
- Serbian Chemical Soc, Belgrade