title: Calculation of NMR Spin-Spin Coupling Constants in Strychnine.
abstract: We compare the NMR indirect nuclear spin-spin coupling constants in strychnine calculated using density functional theory (DFT) with the semiempirical relativistic force field (RFF) method of Kutateladze and Mukhina (KM) (J. Org. Chem. 2015, 80, 10838-10848). DFT values significantly more accurate than those obtained by KM for their comparison with RFF values can be obtained, at a lower cost, by an appropriate selection of basis set.
authors: Centre for Theoretical and Computational Chemistry, Department of Chemistry, University of Oslo , P.O. Box 1033, Blindern, N-0315 Oslo, Norway.
authors: Trygve
authors: T
authors: Helgaker
authors: Institute of Organic Chemistry, Polish Academy of Sciences , Kasprzaka 44, 01-224 Warszawa, Poland.
authors: Michał
authors: M
authors: Jaszuński
authors: Institute of Organic Chemistry, Polish Academy of Sciences , Kasprzaka 44, 01-224 Warszawa, Poland.
authors: Paweł
authors: P
authors: Świder
mesh_terms: D009682:Magnetic Resonance Spectroscopy / Q000379:methods*; D013113:Spin Labels; D013331:Strychnine / Q000737:chemistry*
chemical_list: D013113:Spin Labels; D013331:Strychnine