- Improved force field of (E)-1,3,5-hexatriene based on deuteriated derivatives
- Journal of Physical Chemistry
- Volume | Issue number
- 94 | 12
- Pages (from-to)
- Document type
- Faculty of Science (FNWI)
- Van 't Hoff Institute for Molecular Sciences (HIMS)
Raman and IR spectra of ground-state (E)-1,3,5-hexatriene-3,4-d2 (d34EHT), (E)-1,3,5-hexatriene-3-d (d3EHT), (E)-1,3,5-hexatriene-1,1-d2 (d11EHT), and (E)-1,3,5-hexatriene-2,5-d2 (d25EHT) are reported. Together with previously published spectra of (E)-1,3,5-hexatriene (EHT), these spectra are used to refine a scaled ab initio force field from the literature, calculated at the HF/6-31G level, and the spectra of EHT, d34EHT, d3EHT, d11EHT, and d25EHT are interpreted by use of the resulting refined force field. The changes in the force field are discussed, as are the changes in normal modes upon deuteriation.
- go to publisher's site
If you believe that digital publication of certain material infringes any of your rights or (privacy) interests, please let the Library know, stating your reasons. In case of a legitimate complaint, the Library will make the material inaccessible and/or remove it from the website. Please Ask the Library, or send a letter to: Library of the University of Amsterdam, Secretariat, Singel 425, 1012 WP Amsterdam, The Netherlands. You will be contacted as soon as possible.