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2-(4-Hydroxyphenyl)-4,4-dimethyl-2-oxazoline: X-ray and density functional theory study

Vratislav Langer (Institutionen för kemi- och bioteknik, Oorganisk miljökemi) ; Dalma Gyepesova ; Eva Scholtzova ; Jozef Luston ; Juraj Kronek ; Miroslav Koos
Acta Crystallographica Section C: Crystal Structure Communications (0108-2701). Vol. C62 (2006), 7, p. o416-o418.
[Artikel, refereegranskad vetenskaplig]

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.

Nyckelord: X-ray structure determination, hydrogen bondinf, density functional theory



Denna post skapades 2006-08-25.
CPL Pubid: 21366

 

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Institutioner (Chalmers)

Institutionen för kemi- och bioteknik, Oorganisk miljökemi (2005-2014)

Ämnesområden

Organisk kemi
Kvantkemi
Annan kemi

Chalmers infrastruktur