Theoretical and experimental studies of Raman spectroscopy for the characterization of order-disorder transition of 1-adamantane-methanol compound

Abstract Order-disorder transition of 1-adamantane-methanol compound at 271 K has been studied by Raman spectroscopy as function temperature. The assignment of all frequencies modes in the experimental spectrum have been realized by the calculated frequencies and intensities with LanL2DZ basis sets. The all O-H vibrations modes are identified, the evolution of the Raman spectrum as function of temperature prove the change of these modes near the Tc transition. The thermal coefficient (γ) determined in two phases and the decrease of the activation energy with the increase of the temperature indicates the structural transformation attributed to an order-disorder phase transition.