Theoretical and Experimental Study of the Behavior of Phenolic Compounds in Water or Ethanol
Résumé
Lignin is one of the major components of biomass and is a potential source of renewable aromatic chemicals. Some valuable
compounds, such as phenol, guaiacol and syringol could be produced from lignin, but extraction and purification are still a huge
issue. Moreover, few data about the physical properties of these valuable compounds are available in the literature.
In this work, solubilities of 8 phenolic compounds (phenol, guaiacol, o-,m-,p- cresol, catechol, syringol and vanillin) in water or
ethanol are measured in a range of temperature from 298 to 333K. A theoritecal study based on ab initio calculations and
molecular dynamics is also presented. More precisely, the effects of intermolecular hydrogen bonding on the molecular
structure of the model compounds are studied by ab initio calculations using different levels of theory with the Gaussian
software. Molecular dynamic using OPLS-AA force field allows the prediction of thermodynamic properties with good accuracy.
Experimental results are in good agreement with those obtained in the computational study.