The influence of cation–π and anion–π interactions on some NMR data of s-triazine…HF hydrogen bonding: A theoretical study

The isotropic chemical shift of acidic hydrogen decreases/increases in the presence of cation–π/anion–π interactions. It is observed 1hJN…H of anionic complexes is less than that of cationic ones. Also, anion–π/cation–π interactions amplify/reduce |2hJN…F|. 1JH–F value is diminished due to hydrogen bond. For explaining the dependence of 1JH–F on ion–π interactions, ion group should be considered. Unlike anionic complexes, 1JH–F decreases by increasing the distance between the cation and the center of s-triazine. Here, the role of geometry and electronic effects on the NMR data of N…H–F hydrogen bond has also been investigated.