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Poster De Conférence Année : 2015

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.
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Dates et versions

hal-01232629 , version 1 (23-11-2015)

Identifiants

  • HAL Id : hal-01232629 , version 1

Citer

Cesari Laetitia, Mohammed Bouroukba, Laetitia Canabady-Rochelle, Anthony Dufour, Fabrice Mutelet. Theoretical and Experimental Study of the Behavior of Phenolic Compounds in Water or Ethanol. ECCE10, ECAB3, EPIC5, Sep 2015, Nice, France. pp.S01-126. ⟨hal-01232629⟩
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