J. Tsenov, S. Stoyanov, I. Binev
2008
Citations
0
Influential Citations
2
Citations
Journal
Bulgarian Chemical Communications
Abstract
A combined IR experimental/DFT computational approach has been applied to follow the spectral and structural changes, caused by the conversion of 4-cyanobenzamide into azanion. The conversion has shown a weak effect on the cyano stretching band v(C=N) and strong effects on both amide v(C=O) and v(C-N) stretching bands. According to the computations, the two latter vibrational modes are strongly delocalized in the azanion and participate essentially in a few vibrations each. Again according to the computations, the strong structural changes, caused by the conversion, take place at and next to the azanionic center; the non-planar 4-cyanobenzamide molecule turns into a planar azanion.