Ab initio Study of Nitrogen-14 Nuclear Quadrupole Coupling and NMR Signal Linewidths in Some Azoles*

Ab initio values of Nitrogen N Nuclear Quadrupole Coupling Constants (NQCC's) are calculated for a series of methyl-substituted azoles in the Multiconfigurational SCF (MCSCF) approximation. The four triazoles and two tetrazoles studied here are all isoelectronic. This enabled us to use the same level of approximation basis set and active space for all the molecules. The computed NQCC's are used to estimate the relative widths of the N NMR signals, assuming an identical effect of molecular tumbling for all the nuclei in a molecule and neglecting solvent effects. The linewidths for the unsubstituted N atoms are, in agreement with experiment, much larger than for the methyl-substituted N atom. For the 1-methyl-tetrazole we present also the NMR shielding and spin-spin coupling constants and discuss in some more detail the dependence of all calculated NMR properties on the basis set and correlation effects.