Home – Home – Jornals – Journal of Structural Chemistry 2009 number 5

A series of aromatic vinyl ethers and some compounds close to them in structure are studied by DFT (B3LYP/6-311+G(2d,p)) and MP2(full)/6-311+G(2d,p) methods. Measurements of Raman spectra are also used. The calculation of vibrational spectra of aryl vinyl ether (AVE) isomers shows that stretching vibrations ν(С=С) are most conformation sensitive. The calculated value of I(С=С) for vinyl phenyl ether more than twice exceeds the corresponding value for vinyl methyl ether. The calculated and experimental values of I(С=С) are consistent with the hypothesis about the presence of a common conjugated π-system in the molecules of substituted AVEs. Here the bridging oxygen atom provides the π,р,π-interaction.