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Single Solvent Molecules Induce Dual Nucleophiles in Gas-Phase Ion-Molecule Nucleophilic Substitution Reactions.
Zhao, Chongyang; Ma, Xinyou; Wu, Xiangyu; Thomsen, Ditte L; Bierbaum, Veronica M; Xie, Jing.
Afiliación
  • Zhao C; Key Laboratory of Cluster Science of Ministry of Education, School of Chemistry and Chemical Engineering, Beijing Institute of Technology, Beijing 100081, China.
  • Ma X; Department of Chemistry, The University of Chicago, Chicago, Illinois 60637, United States.
  • Wu X; Department of Chemistry and Biochemistry, Texas Tech University, Lubbock, Texas 79409, United States.
  • Thomsen DL; Key Laboratory of Cluster Science of Ministry of Education, School of Chemistry and Chemical Engineering, Beijing Institute of Technology, Beijing 100081, China.
  • Bierbaum VM; Department of Chemistry, University of Colorado Boulder, 215 UCB, Boulder, Colorado 80309, United States.
  • Xie J; Department of Chemistry, University of Colorado Boulder, 215 UCB, Boulder, Colorado 80309, United States.
J Phys Chem Lett ; 12(30): 7134-7139, 2021 Aug 05.
Article en En | MEDLINE | ID: mdl-34296887
Direct dynamics simulation of singly hydrated peroxide ion reacting with CH3Cl reveals a new product channel that forms CH3OH + Cl- + HOOH, besides the traditional channel that forms CH3OOH + Cl- + H2O. This finding shows that singly hydrated peroxide ion behaves as a dual nucleophile through proton transfer between HOO-(H2O) and HO-(HOOH). Trajectory analysis attributes the occurrence of the thermodynamically and kinetically unfavored HO--induced pathway to the entrance channel dynamics, where extensive proton transfer occurs within the deep well of the prereaction complex. This study represents the first example of a single solvent molecule altering the nucleophile in a gas-phase ion-molecule nucleophilic substitution reaction, in addition to reducing the reactivity and affecting the dynamics, signifying the importance of dynamical effects of solvent molecules.
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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Idioma: En Revista: J Phys Chem Lett Año: 2021 Tipo del documento: Article País de afiliación: China Pais de publicación: Estados Unidos
Texto completo
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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Idioma: En Revista: J Phys Chem Lett Año: 2021 Tipo del documento: Article País de afiliación: China Pais de publicación: Estados Unidos