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• W2522778536 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-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 10 377 cm-1 (29.7 kcal/mol), while DFT (B3LYP/cc-pVTZ) calculations predict 8804 cm-1 (25.2 kcal/mol)." @default.
• W2522778536 created "2016-09-30" @default.
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• W2522778536 date "2016-09-27" @default.
• W2522778536 modified "2023-09-27" @default.
• W2522778536 title "Vapor-Phase Raman Spectra and the Barrier to Planarity of Cyclohexane" @default.
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• W2522778536 doi "https://doi.org/10.1021/acs.jpca.6b08727" @default.
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