Theoretical study of structural and thermochemical proprieties
of straight-chain polyethers CH3O(CH2CH2O)nCH3(n=1,4)
in aqueous and carbon tetrachloride solutions
B. Ariche*, A. Rahmouni, F. Yahya Cherif
Laboratoire de Modélisation et de Méthodes de Calcul, Université Moulay Taher de Saida,
B.P. 138, Cité En-nasr, route de Mascara, 20002 Saida, Algérie.
* Corresponding author. E-mail: firstname.lastname@example.org
Received: 21 April 2012; revised version accepted: 10 May 2012
Solvation of straight-chain polyethers CH3O(CH2CH2O)nCH3 (n=1,4) in water and carbon tetrachloride are studied using polarizable continuum solvation model (PCSM). Various properties such as solvation free energy, its enthalpic and entropic components are investigated. Obtained data indicate that both electrostatic and non-electrostatic free energies contributions are weaker in carbon tetrachloride. Furthermore, their magnitudes are proportional to chain lengths. Electrostatic enthalpy values are weaker in carbon tetrachloride. However, the non-electrostatic contributions are small and positives in water solvent. The entropic components are almost similar in both solvents, and their magnitudes are also proportional to chain length.
Keywords: Solvation; Continuum model; Free energy; Enthalpy; Entropy; Straight-chain polyether.