title: Vapor-Phase Raman Spectra and the Barrier to Planarity of Cyclohexane.
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 4 W show hot band series starting at 380.8 cm-1and 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 10 377 cm-1(29.7 kcal/mol), while DFT (B3LYP/cc-pVTZ) calculations predict 8804 cm-1(25.2 kcal/mol).
authors.affiliation: Department of Chemistry, Texas A&M University , College Station, Texas 77843-3255, United States.
authors.forename: Hye Jin
authors.initials: HJ
authors.lastname: Chun
authors.affiliation: Department of Chemistry, Texas A&M University , College Station, Texas 77843-3255, United States.
authors.forename: Esther J
authors.initials: EJ
authors.lastname: Ocola
authors.affiliation: Department of Chemistry, Texas A&M University , College Station, Texas 77843-3255, United States.
authors.forename: Jaan
authors.initials: J
authors.lastname: Laane