Chemistry Letters, Vol.32, No.12, 1102-1103, 2003
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
A water molecule forms a hydrogen bond with the aromatic pi-electron system within the crystal structure of H-Phe-Leu-NH2 hydrochloride monosolvate. This water molecule located above the phenyl ring plane, 3.119 Angstrom 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.