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2-(4-Hydroxyphenyl)-4,4-dimethyl-2-oxazoline: X-ray and density functional theory study
Vratislav Langer1, Dalma Gyepesová, Eva Scholtzová
1Environmental Inorganic Chemistry, Department of Chemical and Biological Engineering, Chalmers University of Technology, SE-41296 Göteborg, Sweden. langer@chalmers.se
Abstract:
In the crystal structure of the title compound, C(11)H(13)NO(2), there are strong intermolecular O-H...N hydrogen bonds which, together with weak intramolecular C-H...O hydrogen bonds, lead to the formation of infinite chains of molecules, held together by weak intermolecular C-H...O hydrogen bonds. A theoretical investigation of the hydrogen bonding, based on density functional theory (DFT) employing periodic boundary conditions, is in agreement with the experimental data. The cluster approach shows that the influence of the crystal field and of hydrogen-bond formation are responsible for the deformation of the 2-oxazoline ring, which is not planar and adopts a (4)T(3) ((C3)T(C2)) conformation.
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