M. Georgieva, N. B. Nedelchev, I. Juchnovski
2005
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0
Influential Citations
2
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Journal
Bulgarian Chemical Communications
Abstract
The complete assignment of the fundamental molecular vibrations of (2,4,6-trimethylphenyl)acetonitrile 1 is reported on the basis of both IR spectral experiments and ab initio/DFT force field analysis. The same combined approach has been used to determine the IR spectral and structural changes, caused by the conversion of 1 into its carbanion 2. In agreement between theory and experiment this conversion has been found to cause a 174 cm - 1 frequency decrease and 34.4 fold intensity increase of the cyano group stretching band, as well as other essential IR spectral variations. According to the calculations performed, the strongest structural changes accompanying the 1→2 conversion take place mainly at and next to the carbanionic center; excluding the methyl hydrogen atoms, the carbanion 2 has been found to be planar.