Blue and Red Shifting H-Bonding in X−H···Y(X=C, O: Y = O, N, S) Complexes: A Gas Phase FTIR and ab initio Study

Abstract

Regular H-bonding is essential for sustenance of many chemical and biochemical processes and has been investigated thoroughly since its discovery in the 1920’s. However, experimental finding of blue shifting of X-H stretching frequency in X-H•••Y type H-bonded complexes have raised important questions on our understanding of H- bonding since normally X-H stretch is expected to show red shift. The H-bonded clusters are also gaining interest in the scientific community so that the solution and solid state properties of such clusters can be understood and modeled. Motivated by all these, a systematic investigation of H-bonded complexes involving X as C, O, and Y as O, N, S has been carried out in this thesis