Vapor-Phase Raman Spectra and the Barrier to Planarity of Cyclohexane. Academic Article

abstract

• The vapor-phase Raman spectra of an atmosphere of cyclohexane vapor heated to 90 and 110 C collected over a large period of time and utilizing a high laser power of 4W show hot band series starting at 380.8 cm-1 and corresponding to the v6(A1g) ring-inversion vibration. Fitting this data with a one-dimensional potential energy function allows the barrier to planarity of 8600 cm-1 (24.6 kcal/mol) to be calculated. Ab initio calculations (MP2/cc-pVTZ) predict a value of 10377 cm-1 (29.7 kcal/mol), while DFT (B3LYP/cc-pVTZ) calculations predict 8804 cm-1 (25.2 kcal/mol).

authors

• Laane, Jaan

published proceedings

• J Phys Chem A

author list (cited authors)

• Chun, H. J., Ocola, E. J., & Laane, J.

citation count

• 4

complete list of authors

• Chun, Hye Jin||Ocola, Esther J||Laane, Jaan

publication date

• October 2016

publisher

• American Chemical Society (ACS)  Publisher

published in

• The Journal of Physical Chemistry A: Isolated Molecules, Clusters, Radicals, and Ions; Environmental Chemistry, Geochemistry, and Astrochemistry; Theory  Journal

PubMed Central ID

• 27643522

Digital Object Identifier (DOI)

• 10.1021/acs.jpca.6b08727

start page

• 7677

end page

• 7680

volume

• 120

issue

• 39

URL

• http://dx.doi.org/10.1021/acs.jpca.6b08727