Chemical Physics Letters, Vol.588, 31-36, 2013
The influence of cation-pi and anion-pi interactions on some NMR data of s-triazine center dot center dot center dot HF hydrogen bonding: A theoretical study
The isotropic chemical shift of acidic hydrogen decreases/increases in the presence of cation-pi/anion-pi interactions. It is observed (1h)J(N center dot center dot center dot H) of anionic complexes is less than that of cationic ones. Also, anion-pi/cation-pi interactions amplify/reduce |(2h)J(N center dot center dot center dot F)|. (1)J(H-F) value is diminished due to hydrogen bond. For explaining the dependence of (1)J(H-F) on ion-pi interactions, ion group should be considered. Unlike anionic complexes, (1)J(H-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 center dot center dot center dot H-F hydrogen bond has also been investigated. (C) 2013 Elsevier B. V. All rights reserved.