Cite this publication
Structural preferences, argon nanocoating, and dimerization of n-alkanols as revealed by OH stretching spectroscopy in supersonic jets
Wassermann, T. N.; Zielke, P.; Lee, J. J.; Cezard, C. & Suhm, M. A. (2007)
The Journal of Physical Chemistry A, 111(31) pp. 7437-7448. DOI: https://doi.org/10.1021/jp071008z
Documents & Media
- Wassermann, Tobias N.; Zielke, Philipp; Lee, Juhyon J.; Cezard, Christine; Suhm, Martin A.
- n-Alkanols can occur in a multitude of energetically competitive conformational states. Using the OH stretching vibration as an infrared and Raman spectroscopic sensor in supersonic jet expansions, the torsional preferences around the C-alpha-O and C-beta-C-alpha bonds are probed for n-propanol through n-hexanol. Raman detection is more powerful for isolated monomers, whereas IR spectroscopy is more sensitive for molecular complexes. The subtle IR vibrational shift induced by the nanocoating of n-alcohols with Ar atoms is shown to alternate with chain length. A large number of alcohol dimer absorptions is observed and subjected to collisional relaxation and nanocoating conditions. Essential features of the dimer spectra are modeled successfully by a simple force field approach. Exploratory quantum chemical calculations up to the MP2/aug-cc-pvqz level encourage a rigorous theoretical study of the subtle conformational aspects in monomers and possibly also in dimers of linear alcohols.
- Issue Date
- Amer Chemical Soc
- The Journal of Physical Chemistry A
- Institut für Physikalische Chemie