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Shortfall of B3LYP in Reproducing NMR JCH Couplings in Some Isomeric Epoxy Structures with Strong Stereoelectronic

Jasper Adamson1, Ryszard B Nazarski2, Jüri Jarvet1,3

  • 1National Institute of Chemical Physics and Biophysics, Akadeemia tee 23, 12618, Tallinn, Estonia.

Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry
|November 24, 2017
PubMed

Keywords:
NMR spectroscopyconformation analysisdensity functional calculationsoxygen heterocyclesspin-spin coupling constants

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