2-(2-Oxazolin-2-yl)benzene-1,4-diol: X-ray and density functional theory studies
Artikel i vetenskaplig tidskrift, 2007

In the crystal structure of the title compound, C9H9NO3, 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.

NBO

X-ray structure analysis

hydrogen bonds

DFT

Författare

Vratislav Langer

Chalmers, Kemi- och bioteknik, Oorganisk miljökemi

Eva Scholtzova

Dalma Gyepesova

Jozef Luston

Juraj Kronek

Acta Crystallographica Section C: Crystal Structure Communications

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

Vol. 63 3 o187-o189

Ämneskategorier

Polymerkemi

Organisk kemi