Computational interpretation of vibrational optical activity: The ROA spectra of (4S)-4-Methylisochromane and the (4S)-Isomers of Galaxolide®
- Zuber, Gérard Department of Chemistry, University of Fribourg, Fribourg, Switzerland
- Hug, Werner Department of Chemistry, University of Fribourg, Fribourg, Switzerland
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23.09.2004
Published in:
- Helvetica Chimica Acta. - 2004, vol. 87(9), no. 2208-2234
English
The reliable computation of <i>Raman-</i>optical-activity (ROA) spectra of molecules of the size of the title compounds has, until now, not been possible. We show that our rarefied basis sets yield results in good agreement with the experimental data for (4<i>S</i>)-4-methylisochromane (=(4<i>S</i>)-3,4-dihydro-4-methyl-1<i>H</i>-2-benzopyran; <b>1</b>), provided the equilibrium between the... Show more…
- Faculty
- Faculté des sciences
- Department
- Chimie
- Language
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- English
- Classification
- Chemistry
- License
- License undefined
- Identifiers
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- RERO DOC 4879
- DOI 10.1002/hlca.200490200
- Persistent URL
- https://folia.unifr.ch/unifr/documents/299747