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2-Anilinomethylene-3-oxobutanenitrile: an X-ray and density functional theory study

Vratislav Langer (Institutionen för kemi- och bioteknik, Oorganisk miljökemi) ; Eva Scholtzova ; Pavel Mach ; Tomas Solcan ; Lubomir Smrcok
Acta Crystallographica Section C: Crystal Structure Communications (0108-2701). Vol. C62 (2006), 9, p. o554-o546.
[Artikel, refereegranskad vetenskaplig]

Molecules of the title compound, C11H10N2O, are effectively planar. In the crystal structure, they are stabilized primarily by electrostatic interactions, as the dipole moment of the molecule is 4.56 D. In addition, the molecules are linked by weak C-H...N and C-H...O hydrogen bonds. An analysis of bonding conditions in the molecule was carried out using natural bond orbital (NBO) formalism.

Nyckelord: X-ray structure determination, DFT, NBO

Denna post skapades 2006-08-25.
CPL Pubid: 22097


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


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