Abstract
Monte Carlo simulations have been carried out for 2-ethoxyethanol (C2E1) in isothermal-isobaric ensemble (NPT) at different temperatures and 1 atm pressure with a continuum configurational biased procedure in water and chloroform media. Hydrogen bond bridges were formed between adjacent oxygen atoms in C2E1 (CH3CH2OCH2CH2OH) through water molecules. We also found that the stable conformers of C2E1 in water and CHCl3 are different and the effect of temperature on solute-solvent interaction energies is considerable. The self-association of C2E1 in aqueous and nonaqueous media has been studied by statistical perturbation theory, and the relative free energy has been obtained at different reaction coordinates by double-wide sampling method. Two minima were found in water solvent in the potential of mean force (PMF), corresponding to the contact and solvent-separated pairs, but only one minimum was found in CHCl3 solvent corresponding to a contact pair complex.
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Schedule a callMore From: Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)
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