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. 2019 Dec 17;9(71):41851–41860. doi: 10.1039/c9ra08570j

The 1H NMR data (calculated and experimental) and total energies for the isomeric compounds 3a.

No. Compound E a (E, kcal mol−1) C–Hb (ppm) (experimental) N–Hb (ppm) (experimental)
4 graphic file with name c9ra08570j-u16.jpg −779.68669653 6.62 8.60
(−489253.40207) — —
3aE graphic file with name c9ra08570j-u17.jpg −779.69570020 8.52 10.62
(−489259.05187) (8.68) (11.07)
3aZ graphic file with name c9ra08570j-u18.jpg −779.71431871 9.55 10.13
(−489270.73499) (8.68) (11.07)
a

Total energies in hartree.

b

1H NMR data in the gas phase.