Inversion, internal rotation, and nitrogen nuclear quadrupole coupling of p-toluidine as obtained from microwave spectroscopy and ab initio calculations

Second-order Møller-Plesset perturbation theory and coupled-cluster singles-and-doubles with a perturbative correction for connected triples have been used in conjunction with high-level basis sets for the quantum chemical investigation. The torsional fine and quadrupole hyperfine structures of the spectra could be interpreted by means of these theoretical data.