Theoretical Study on the Complexes of Benzene with Isoelectronic Nitrogen
Theoretical Study on the Complexes of Benzene with Isoelectronic Nitrogen-Containing Heterocycles
The pi-pi interactions between benzene and the aromatic nitrogen heterocycles pyridine, pyrimidine, 1,3,5-triazine, 1,2,3-triazine, 1,2,4,5-tetrazine, and 1,2,3,4,5-pentazine are systematically investigated. The T-shaped structures of all complexes studied exhibit a contraction of the C–H bond accompanied by a rather large blue shift (40-52 cm(-1)) of its […]