The Vibrational State Dependence of the ¹⁴N Quadrupole Coupling Tensor in Aniline . A Microwave Fourier-Transform Study Combined with Semirigid Bender Calculations

Abstract

Abstract Experimental values for the diagonal elements of the 14 N quadrupole coupling tensor derived from analysis of the hyperfine structure of low-J rotational transitions are reported for the two lowest states of the amino wagging mode. They show the expected difference due to averaging over the large amplitude amino wag. A semirigid bender analysis of previously published infrared data provides the inversion angle expectation values for use in a quantum-chemical calculation of the corresponding effective Cou­lomb field gradients at the nitrogen nucleus. The results are compared to those obtained earlier for the related molecules vinylamine, cyanamide and ammonia.