Quantum chemical analysis of the structure and spectroscopic properties of aryl vinyl ethers

Autor:	Alexander V. Vashchenko, Yu. L. Frolov
Rok vydání:	2009
Předmět:	Aryl Infrared spectroscopy Ether Conjugated system Vinyl ether Photochemistry Medicinal chemistry Inorganic Chemistry chemistry.chemical_compound symbols.namesake chemistry Atom Materials Chemistry symbols medicine Molecule Physical and Theoretical Chemistry Raman spectroscopy medicine.drug
Zdroj:	Journal of Structural Chemistry. 50:795-804
ISSN:	1573-8779 0022-4766
Popis:	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.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::6cef472e6586040579008062eddf7af4 https://doi.org/10.1007/s10947-009-0120-1 Zobrazit plný text záznamu Plný text ve formátu PDF