title: Electronic structures of intermolecular hydrogen bond contacts with solute in aqueous solution: glycine as a working prototype.
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.
authors.affiliation: Research Center of Laser Fusion, China Academy of Engineering Physics, Mianyang 621900, China. mlbiao@caep.cn.
authors.forename: Lingbiao
authors.initials: L
authors.lastname: Meng
authors.forename: Weidong
authors.initials: W
authors.lastname: Wu
authors.forename: Zijing
authors.initials: Z
authors.lastname: Lin