title: Clusters of glycolic acid with three to six water molecules.
abstract: Semiempirical, ab initio, and density functional theory calculations are used to locate many low-energy minima on the potential energy surfaces of the CH2OHCOOH-(H2O)n complexes with n = 3,4,5,6. In the clusters with three, four, and five water molecules, the lowest-energy structure consists of a (H2O)n complex, not necessarily of lowest energy, hydrogen bonded to the carboxylic group of the glycolic acid. The lowest-energy structure for n = 6 is similar except that the water hexamer is hydrogen bonded to both the carboxylic and alpha-hydroxyl groups of the acid. In all the lowest-energy clusters, the intramolecular hydrogen bond remains intact in the glycolic acid.
authors.affiliation: Department of Chemistry, University of New Brunswick, Fredericton, New Brunswick E3B 6E2, Canada.
authors.forename: Amlan K
authors.initials: AK
authors.lastname: Roy
authors.forename: Shaowen
authors.initials: S
authors.lastname: Hu
authors.forename: Ajit J
authors.initials: AJ
authors.lastname: Thakkar
mesh_terms: D003198:Computer Simulation; D006016:Glycolates / Q000737:chemistry*; D006860:Hydrogen Bonding; D008956:Models, Chemical; D008958:Models, Molecular; D012996:Solutions; D014867:Water / Q000737:chemistry*
chemical_list: D006016:Glycolates; D012996:Solutions; D014867:Water; C031149:glycolic acid