Molecular Simulation of the Hydration of Ethene to Ethanol Using Ab Initio Potentials and Free Energy Curves

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• 作者：S. Tolosa Arroyo ; J. C. Corchado Martin-Romo ; A. Hidalgo Garcia ; J. A. Sansó ; n Martí ; n
• 刊名：Journal of Physical Chemistry A
• 出版年：2007
• 出版时间：December 27, 2007
• 年：2007
• 卷：111
• 期：51
• 页码：13515 - 13520
• 全文大小：121K
• 年卷期：v.111,no.51(December 27, 2007)
• ISSN：1520-5215

文摘

Molecular dynamics simulations of aqueous solutions at infinite dilution of the reaction of water with ethene:H₂O + CH₂CH₂ CH₃CH₂OH were performed using Lennard-Jones 12-6-1 potentials to describe the solute-solvent interactions, and TIP3P to describe the water-water interactions. The Morokuma decomposition schemeof ab initio interaction energies at the SCF level and the dispersion component at the MP2 level were usedto reproduce the molecular parameters of the solute-water interaction potentials. The results show that thefunctions that use the EX-PL-DIS-ES interaction model to describe the solvation of the reactant, transitionstate, and product systems lead to good values of the reaction (G) and acceptable values of the activation(G^#) free energy as compared with those from using AMBER-derived parameters, using the availabletheoretical and experimental data as referents.