title: 2-(2-Oxazolin-2-yl)benzene-1,4-diol: X-ray and density functional theory studies.
abstract: In the crystal structure of the title compound, C(9)H(9)NO(3), there are strong intramolecular O-H...N and intermolecular O-H...O hydrogen bonds which, together with weak intermolecular C-H...O hydrogen bonds, lead to the formation of infinite chains of molecules. The calculated intermolecular hydrogen-bond energies are -11.3 and -2.7 kJ mol(-1), respectively, showing the dominant role of the O-H...O hydrogen bonding. A natural bond orbital analysis revealed the electron contribution of the lone pairs of the oxazoline N and O atoms, and of the two hydroxy O atoms, to the order of the relevant bonds.
authors.affiliation: Environmental Inorganic Chemistry, Department of Chemical and Biological Engineering, Chalmers University of Technology, SE-412 96 Göteborg, Sweden. langer@chalmers.se
authors.forename: Vratislav
authors.initials: V
authors.lastname: Langer
authors.forename: Eva
authors.initials: E
authors.lastname: Scholtzová
authors.forename: Dalma
authors.initials: D
authors.lastname: Gyepesová
authors.forename: Jozef
authors.initials: J
authors.lastname: Luston
authors.forename: Juraj
authors.initials: J
authors.lastname: Kronek