CH-Stretching Overtone Spectra of cis- and trans-1,3-Pentadiene

Autor:	Ruth J. Waldrom, Henrik G. Kjaergaard, Matthias Kuschel, Bryan R. Henry
Rok vydání:	2006
Předmět:	Overtone Anharmonicity Analytical chemistry Piperylene Spectral line chemistry.chemical_compound chemistry Physical chemistry Molecule Physics::Chemical Physics Physical and Theoretical Chemistry Photoacoustic spectroscopy Cis–trans isomerism Methyl group
Zdroj:	The Journal of Physical Chemistry A. 110:913-920
ISSN:	1520-5215 1089-5639
DOI:	10.1021/jp0549834
Popis:	The room-temperature vapor-phase overtone spectra of cis- and trans-1,3-pentadiene (piperylene) have been recorded in the 5000-17500 cm(-1) region with the use of conventional and intracavity laser photoacoustic spectroscopy. The presence of five nonequivalent olefinic CH bonds and one methyl group in each molecule complicates assignment of the spectra. We have used a harmonically coupled anharmonic oscillator local mode model with one oscillator for each of the nonequivalent CH bonds to calculate the CH-stretching overtone spectra and thus facilitate assignment of the spectra. Our calculated spectra are in good agreement with the observed spectra. The observed high overtone spectra are distinctively different despite the similarity of the two molecules and the numerous and broad transitions.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_dedup___::06721cbc7ba0f8c95baea4b0da6afe17 https://doi.org/10.1021/jp0549834 Zobrazit plný text záznamu