Study of p-Cresol/Tert-Butanol Adduct Formation Using in Situ Raman Spectroscopy and DFT Calculation

    In situ Raman spectroscopy and density functional theory (DFT) calculation were used to study the formation of the O-H…O hydrogen bonding complex in p-cresol/tert-butanol system. Raman spectra of different molar ratio were obtained to study the band peak shift, band width broadening and band intensity nonlinear changes caused by the formation of the hydrogen bond. Using CCl₄ as internal reference, quantitative measurements on the intensities of selected bands of p-cresol/tert-butanol system at different temperatures were performed. Gibbs free energies of self-association of p-cresol and tert-butanol were therefore, determined. The results were in good agreement with the literature values. Concentration and temperature dependency of the complex formation rate were also studied, rate constants were identified.