Thermodynamic Study of Hydrolysis Reactions in Aqueous Solution from Ab Initio Potential and Molecular Dynamics Simulations
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...
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| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
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Wiley
2013-01-01
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| Series: | Journal of Chemistry |
| Online Access: | http://dx.doi.org/10.1155/2013/265958 |
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| _version_ | 1832564319891488768 |
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| author | S. Tolosa A. Hidalgo J. A. Sansón |
| author_facet | S. Tolosa A. Hidalgo J. A. Sansón |
| author_sort | S. Tolosa |
| collection | DOAJ |
| description | 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. |
| format | Article |
| id | doaj-art-3be3fbc34b3e4eb29ce0ad197c2a001a |
| institution | Kabale University |
| issn | 2090-9063 2090-9071 |
| language | English |
| publishDate | 2013-01-01 |
| publisher | Wiley |
| record_format | Article |
| series | Journal of Chemistry |
| spelling | doaj-art-3be3fbc34b3e4eb29ce0ad197c2a001a2025-02-03T01:11:17ZengWileyJournal of Chemistry2090-90632090-90712013-01-01201310.1155/2013/265958265958Thermodynamic Study of Hydrolysis Reactions in Aqueous Solution from Ab Initio Potential and Molecular Dynamics SimulationsS. Tolosa0A. Hidalgo1J. A. Sansón2Departamento de Ingeniería Química y Química Física, Universidad de Extremadura, 06071 Badajoz, SpainDepartamento de Ingeniería Química y Química Física, Universidad de Extremadura, 06071 Badajoz, SpainDepartamento de Ingeniería Química y Química Física, Universidad de Extremadura, 06071 Badajoz, SpainA 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.http://dx.doi.org/10.1155/2013/265958 |
| spellingShingle | S. Tolosa A. Hidalgo J. A. Sansón Thermodynamic Study of Hydrolysis Reactions in Aqueous Solution from Ab Initio Potential and Molecular Dynamics Simulations Journal of Chemistry |
| title | Thermodynamic Study of Hydrolysis Reactions in Aqueous Solution from Ab Initio Potential and Molecular Dynamics Simulations |
| title_full | Thermodynamic Study of Hydrolysis Reactions in Aqueous Solution from Ab Initio Potential and Molecular Dynamics Simulations |
| title_fullStr | Thermodynamic Study of Hydrolysis Reactions in Aqueous Solution from Ab Initio Potential and Molecular Dynamics Simulations |
| title_full_unstemmed | Thermodynamic Study of Hydrolysis Reactions in Aqueous Solution from Ab Initio Potential and Molecular Dynamics Simulations |
| title_short | Thermodynamic Study of Hydrolysis Reactions in Aqueous Solution from Ab Initio Potential and Molecular Dynamics Simulations |
| title_sort | thermodynamic study of hydrolysis reactions in aqueous solution from ab initio potential and molecular dynamics simulations |
| url | http://dx.doi.org/10.1155/2013/265958 |
| work_keys_str_mv | AT stolosa thermodynamicstudyofhydrolysisreactionsinaqueoussolutionfromabinitiopotentialandmoleculardynamicssimulations AT ahidalgo thermodynamicstudyofhydrolysisreactionsinaqueoussolutionfromabinitiopotentialandmoleculardynamicssimulations AT jasanson thermodynamicstudyofhydrolysisreactionsinaqueoussolutionfromabinitiopotentialandmoleculardynamicssimulations |