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2-(2-Oxazolin-2-yl)benzene-1,4-diol: X-ray and density functional theory studies

Vratislav Langer (Institutionen för kemi- och bioteknik, Oorganisk miljökemi) ; Eva Scholtzova ; Dalma Gyepesova ; Jozef Luston ; Juraj Kronek
Acta Crystallographica Section C: Crystal Structure Communications (0108-2701). Vol. 63 (2007), 3, p. o187-o189.
[Artikel, refereegranskad vetenskaplig]

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.

Nyckelord: X-ray structure analysis, hydrogen bonds, NBO, DFT



Denna post skapades 2007-02-22.
CPL Pubid: 26463

 

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Institutioner (Chalmers)

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

Ämnesområden

Organisk syntes
Polymerkemi

Chalmers infrastruktur