Abstract
High-resolution proton coupled and single-frequency proton decoupled 13C FT NMR spectra of 15N-enriched pyrrole have been recorded. Iterative analyses of the undecoupled spectra for the α- and β-carbon atoms, each with 64 assigned transitions, as the X part of AA′BCDMX spin systems have provided an unequivocal assignment, precise values, and several of the signs for the 13C-X (X= 1H and 15N) coupling constants along with long-range 13C isotope effects on the 1H chemical shifts. Remaining signs of the coupling constants have been determined from simulations of the 13C-{ 1H} double resonance spectra. The negative sign obtained for the two 13C- 15N couplings is discussd with respect to the signs of the 13C- 15N couplings also determined for 15N-aniline, 15N-pyridine, 15N-pyridinium ion, and pyridine- 15N-oxide and with respect to INDO-MO calculated values. Deuterium isotope effects on 13C chemical shifts and coupling constants have been determined for 15ND1-pyrrole.
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