Infrared study of 1-octanol liquid structure

A detailed analysis of the temperature behavior of the OH stretching bands in infrared (IR) and near infrared (NIR) spectra has been performed for neat liquid 1-octanol. Spectral features have been interpreted using a three-state model, based on different typologies of OH oscillator. The H-bond energy dispersion has been calculated from IR data. Structural properties such as self-association degrees and H-bonding enthalpy formations have been reported. Results have been compared with recent Molecular Dynamic simulation studies. From temperature induced intensity variations the average H-bonding cooperative energy is evaluated. For the 1-octanol liquid system a break point temperature is detected around 50 °C. The existence of two temperature domains connected with self-association properties is in agreement with the behavior of relaxation processes evidenced in previous light scattering studies. These results evidence the correlation existing among structural and dynamical properties in complex self-associating liquid systems.