Your browser doesn't support javascript.
loading
Source of Rate Acceleration for Carbocation Cyclization in Biomimetic Supramolecular Cages.
Nguyen, Quynh Nhu N; Xia, Kay T; Zhang, Yue; Chen, Nanhao; Morimoto, Mariko; Pei, Xiaokun; Ha, Yang; Guo, Jinghua; Yang, Wanli; Wang, Lee-Ping; Bergman, Robert G; Raymond, Kenneth N; Toste, F Dean; Tantillo, Dean J.
Afiliação
  • Nguyen QNN; Department of Chemistry, University of California, Davis, 1 Shields Avenue, Davis, California 95616, United States.
  • Xia KT; Department of Chemistry, University of California, Berkeley, California 94720, United States.
  • Zhang Y; Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, United States.
  • Chen N; Department of Chemistry, University of California, Davis, 1 Shields Avenue, Davis, California 95616, United States.
  • Morimoto M; Department of Chemistry, University of California, Davis, 1 Shields Avenue, Davis, California 95616, United States.
  • Pei X; Department of Chemistry, University of California, Berkeley, California 94720, United States.
  • Ha Y; Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, United States.
  • Guo J; Department of Chemistry, University of California, Berkeley, California 94720, United States.
  • Yang W; Advanced Light Source, Lawrence Berkeley National Laboratory, Berkeley, California 94720, United States.
  • Wang LP; Advanced Light Source, Lawrence Berkeley National Laboratory, Berkeley, California 94720, United States.
  • Bergman RG; Advanced Light Source, Lawrence Berkeley National Laboratory, Berkeley, California 94720, United States.
  • Raymond KN; Department of Chemistry, University of California, Davis, 1 Shields Avenue, Davis, California 95616, United States.
  • Toste FD; Department of Chemistry, University of California, Berkeley, California 94720, United States.
  • Tantillo DJ; Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, United States.
J Am Chem Soc ; 144(25): 11413-11424, 2022 06 29.
Article em En | MEDLINE | ID: mdl-35699585
ABSTRACT
The results of quantum chemical and molecular dynamics calculations reveal that polyanionic gallium-based cages accelerate cyclization reactions of pentadienyl alcohols as a result of substrate cage interactions, preferential binding of reactive conformations of substrate/H3O+ pairs, and increased substrate basicity. However, the increase in basicity dominates. Experimental structure-activity relationship studies in which the metal vertices and overall charge of the cage are varied confirm the model derived via calculations.
Assuntos
Texto completo
Imprimir
XML
PubMed Links
Buscar no Google

Texto completo: 1 Base de dados: MEDLINE Assunto principal: Biomimética / Simulação de Dinâmica Molecular Idioma: En Ano de publicação: 2022 Tipo de documento: Article
Texto completo
Imprimir
XML
PubMed Links
Buscar no Google

Texto completo: 1 Base de dados: MEDLINE Assunto principal: Biomimética / Simulação de Dinâmica Molecular Idioma: En Ano de publicação: 2022 Tipo de documento: Article