Toward the Complete Prediction of the 1H and 13C NMR Spectra of Complex Organic Molecules by DFT Methods: Application to Natural Substances

Complete Prediction of the 1H NMR Spectr

Complete Prediction of the 1H NMR Spectrum of Organic Molecules by DFT Calculations of Chemical Shifts and Spin–Spin Coupling Constants

✍ Alessandro Bagno 📂 Article 📅 2001 🏛 John Wiley and Sons 🌐 English ⚖ 161 KB 👁 1 views

1H NMR chemical shifts and coupling constants for several aromatic and aliphatic organic molecules have been calculated with DFT methods. In some test cases (furan, o-dichlorobenzene and n-butyl chloride) the performance of several functionals and basis sets has been analyzed, and the various contri