Hydrogen Bond between Water and the Phenyl Ring in the Structure of a Dipeptide H–Phe–Leu–NH2 at 90 K and the Structure-based Energy Estimations

Abstract

Abstract A water molecule forms a hydrogen bond with the aromatic π-electron system within the crystal structure of H–Phe–Leu–NH2 hydrochloride monosolvate. This water molecule located above the phenyl ring plane, 3.119 Å from the centroid of the ring. Ab initio energy calculations revealed the stabilization energy of the phenyl ring–water hydrogen bond to be 3.26 kcal/mol.