N,N-Diethyl-N'-[(E)-4-pyridylmethylene]benzene-1,4-diamine: a combined X-ray and density functional theory study.
The crystal structure of the title compound, C16H19N3, comprises neutral molecules of a dipolar Schiff base chromophore. A density functional theory (DFT) optimized structure at the B3LYP/6-31G(d) level is compared with the molecular structure in the solid state. The compound crystallizes in the noncentrosymmetric space group Pna2(1) with a herring-bone packing motif and is therefore a potential candidate for nonlinear optical effects in the bulk.
Seidel
Rüdiger W
RW
Analytische Chemie, Ruhr-Universität Bochum, Universitätsstrasse 150, 44780 Bochum, Germany. ruediger.seidel@rub.de
Sheldrick
William S
WS
Kolev
Tsonko M
TM
Koleva
Bojidarka B
BB