skip to main content
Idioma:
Primo Search
Clear Search Box
Search in: Busca Geral
Busca Avançada
Busca por Índices

Entropic Path Sampling: Computational Protocol to Evaluate Entropic Profile along a Reaction Path

Qin, Zhi-Xin ; Tremblay, Matthew ; Hong, Xin ; Yang, Zhongyue J

The journal of physical chemistry letters, 2021-11, Vol.12 (43), p.10713-10719 [Periódico revisado por pares]

American Chemical Society

Texto completo disponível

Citações Citado por
  • Título:
    Entropic Path Sampling: Computational Protocol to Evaluate Entropic Profile along a Reaction Path
  • Autor: Qin, Zhi-Xin ; Tremblay, Matthew ; Hong, Xin ; Yang, Zhongyue J
  • Assuntos: Physical Insights into Chemistry, Catalysis, and Interfaces
  • É parte de: The journal of physical chemistry letters, 2021-11, Vol.12 (43), p.10713-10719
  • Notas: ObjectType-Article-1
    SourceType-Scholarly Journals-1
    ObjectType-Feature-2
    content type line 23
  • Descrição: Fleeting intermediates constitute dynamically stepwise mechanisms. They have been characterized in molecular dynamics trajectories, but whether these intermediates form a free energy minimum to become entropic intermediates remains elusively defined. We developed a computational protocol known as entropic path sampling to evaluate the entropic variation of reacting species along a reaction path based on an ensemble of trajectories. Using cyclopentadiene dimerization as a model reaction, we observed an entropy maximum along the reaction path which originates from an enhanced conformational flexibility as the reacting species enter into a flat energy region. As the reacting species further approach product formation, unfavorable entropic restriction fails to offset the potential energy drop, resulting in no free energy minimum along the post-TS pathway. Our results show that cyclopentadiene dimerization involves an entropy maximum that leads to dynamic intermediates with elongated lifetimes, but the reaction does not involve entropic intermediates.
  • Editor: American Chemical Society
  • Idioma: Inglês
Voltar para lista de resultados
Ir para página anteriorAnterior Resultado  8 AvançarIr para próxima página

  • Realização: ABCD-USP USP   Logos de Redes Sociais: Freepik

Buscando em bases de dados remotas. Favor aguardar.