Density functional theory: 1H and 13C-NMR spectra of some coumarin derivatives

Abstract

For some synthesized coumarin derivatives, 1H and 13C NMR isotropic chemical shifts and some other molecular properties were calculated using density functional theory. The calculations yield reliable results, that are in good correlation with experimental data. This is a good basis for the collaboration between experimentalists and quantum chemists.

Keywords

• NMR spectra
• Spartan 10 software
• quantum chemistry
• chemical shifts