Electronic structures of intermolecular hydrogen bond contacts with solute in aqueous solution: glycine as a working prototype. Issue 23 (31st May 2016) - Meng, Lingbiao
Abstract : A concise model linking the solute–water H-bonds with the orbital hybridization is developed based on the chemical nature of H-bonds and unique features of aqueous solution. Abstract : The intermolecular hydrogen bond (H-bond) interactions play vital roles in many biological systems. Despite continued interest, the nature of their electronic structures has remained elusive. Based on the unique features of aqueous solution, a simple model depicting the H-bond electronic states by orbital hybridizations is developed. The model is demonstrated by reproducing the experimental IR data and yielding favorable solute–solvent interactions for the prototype glycine. The H-bond state for solute H, O and N atoms is found to be characterized by sp 1, sp 2, and sp 3 hybridizations, respectively. The model provides a new way for probing the intricate solute–solvent contacts.