Journal article

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
    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
  • English
Classification
Chemistry
License
License undefined
Identifiers
Persistent URL
https://folia.unifr.ch/unifr/documents/299747