2-Anilinomethylene-3-oxobutanenitrile: an X-ray and density functional theory study
Journal article, 2006

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.

NBO

DFT

X-ray structure determination

Author

Vratislav Langer

Chalmers, Chemical and Biological Engineering, Environmental Inorganic Chemistry

Eva Scholtzova

Slovak Academy of Sciences

Pavel Mach

Comenius University in Bratislava

Tomas Solcan

Slovak University of Technology Bratislava

Lubomir Smrcok

Slovak Academy of Sciences

Acta Crystallographica Section C: Crystal Structure Communications

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

Vol. C62 9 o554-o546

Subject Categories

Other Chemistry Topics

Theoretical Chemistry

DOI

10.1107/S0108270106025571

More information

Latest update

9/6/2018 1