Quantum chemical analysis of the structure and spectroscopic properties of aryl vinyl ethers |
| |
Authors: | Yu. L. Frolov A. V. Vashchenko |
| |
Affiliation: | 1.A. E. Favorskii Institute of Chemistry, Siberian Division,Russian Academy of Sciences,Irkutsk,Russia |
| |
Abstract: | 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(C=C) are most conformation sensitive. The calculated value of I(C=C) for vinyl phenyl ether more than twice exceeds the corresponding value for vinyl methyl ether. The calculated and experimental values of I(C=C) 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,p,π-interaction. |
| |
Keywords: | |
本文献已被 SpringerLink 等数据库收录! |
|