2-(4-Hydroxyphenyl)-4,4-dimethyl-2-oxazoline: X-ray and density functional theory study
Artikel i vetenskaplig tidskrift, 2006

In the crystal structure of the title compound, C11H13NO2, 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 4T3 (C3TC2) conformation.

X-ray structure determination

density functional theory

hydrogen bondinf


Vratislav Langer

Chalmers, Kemi- och bioteknik, Oorganisk miljökemi

Dalma Gyepesova

Eva Scholtzova

Jozef Luston

Juraj Kronek

Miroslav Koos

Acta Crystallographica Section C: Crystal Structure Communications

0108-2701 (ISSN) 1600-5759 (eISSN)

Vol. C62 7 o416-o418


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