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The theoretical 1 H, 13 C and 15 N NMR spectra were calculated at the Hartree–Fock level by using the polarized double zeta (PDZ) basis set of Hansen and Bouman for the geometries optimized at the same level. The theoretical chemical shifts were calculated by subtracting the isotropic shielding calculated for given quinolizine nuclei from that calculated for the reference molecules...
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