Electronic structures of intermolecular hydrogen bond contacts with solute in aqueous solution: glycine as a working prototype

Literature Information

Publication Date 2016-05-31
DOI 10.1039/C5CP07968C
Impact Factor 3.676
Authors

Zijing Lin


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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 sp1, sp2, and sp3 hybridizations, respectively. The model provides a new way for probing the intricate solute–solvent contacts.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
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