2-anilinomethylene-3-oxobutanenitrile: an X-ray and density functional theory study.
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.
Langer
Vratislav
V
Environmental Inorganic Chemistry, Department of Chemical and Biological Engineering, Chalmers University of Technology, SE-41296 Göteborg, Sweden.
Scholtzová
Eva
E
Mach
Pavel
P
Solcan
Tomás
T
Smrcok
Lubomír
L