Thermodynamic Study of Hydrolysis Reactions in Aqueous Solution fromAb InitioPotential and Molecular Dynamics Simulations | Zendy

S. Tolosa | Zendy; A. Garcia | Zendy; J.A. Sansón | Zendy

Open Access

Thermodynamic Study of Hydrolysis Reactions in Aqueous Solution fromAb InitioPotential and Molecular Dynamics Simulations

Author(s) -

S. Tolosa,

A. Garcia,

J.A. Sansón

Publication year - 2012

Publication title -

journal of chemistry

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.436

H-Index - 50

eISSN - 2090-9063

pISSN - 2090-9071

DOI - 10.1155/2013/265958

Subject(s) - chemistry , aqueous solution , molecular dynamics , ab initio , computational chemistry , hydrolysis , dynamics (music) , thermodynamics , organic chemistry , physics , acoustics

A procedure for the theoretical study of chemical reactions in solution by means of molecular dynamics simulations of aqueous solution at infinite dilution is described using ab initio solute-solvent potentials and TIP3P water model to describe the interactions. The procedure is applied to the study of neutral hydrolysis of various molecules (HCONH2, HNCO, HCNHNH2, and HCOOCH3) via concerted and water-assisted mechanisms. We used the solvent as a reaction coordinate and the free energy curves for the calculation of the properties related with the reaction mechanism, namely, reaction and activation energies

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