Interpretation of Quadrupole Coupling Constants in Imidazole Using Electric Field Gradients from Ab Initio Wave Function.

摘要

Electric field gradients have been calculated for both nitrogen sites in imidazole from ab initio wave functions. Two basis sets were used,an STO-3G basis and a split valence shell 4-31basis. The experimental microwave geometry was used in both calculations. The calculated quadrupole coupling constants and asymmetry parameters are compared with the results of microwave experiments and used to discuss the assignment of the solid state coupling constants. The agreement between calculated and experimental coupling constants for the gaseous molecule is satisfactory. (Author)