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作者:

Yu, Yanmin (Yu, Yanmin.) | Yang, Zhongyue (Yang, Zhongyue.) | Houk, K. N. (Houk, K. N..)

收录:

EI Scopus SCIE

摘要:

Potential energy surfaces and molecular dynamics of the intramolecular 1, 3-dipolar cycloaddition and ene reaction of a nitrile oxide with an alkene were performed in the gas phase and in dichloromethane with density functional theory. One hundred trajectories were propagated in the gas phase and in dichloromethane, respectively. Twenty percent of the trajectories in the gas phase involve bicyclic intermediate and the mean time gap is 472fs. A dynamically stepwise reaction is observed. In dichloromethane, more reactive trajectories were obtained and the time gap is larger than that in the gas phase. [GRAPHICS] .

关键词:

intramolecular 1 diradical intermediate carbene-type mechanism Molecular reaction dynamics 3-dipolar cycloaddition

作者机构:

  • [ 1 ] [Yu, Yanmin]Beijing Univ Technol, Dept Chem & Chem Engn, Beijing Key Lab Green Catalysis & Separat, Beijing, Peoples R China
  • [ 2 ] [Yu, Yanmin]Univ Calif Los Angeles, Dept Chem & Biochem, 405 Hilgard Ave, Los Angeles, CA 90095 USA
  • [ 3 ] [Yang, Zhongyue]Univ Calif Los Angeles, Dept Chem & Biochem, 405 Hilgard Ave, Los Angeles, CA 90095 USA
  • [ 4 ] [Houk, K. N.]Univ Calif Los Angeles, Dept Chem & Biochem, 405 Hilgard Ave, Los Angeles, CA 90095 USA

通讯作者信息:

  • [Yang, Zhongyue]Univ Calif Los Angeles, Dept Chem & Biochem, 405 Hilgard Ave, Los Angeles, CA 90095 USA

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来源 :

MOLECULAR PHYSICS

ISSN: 0026-8976

年份: 2019

期: 9-12

卷: 117

页码: 1360-1366

1 . 7 0 0

JCR@2022

ESI学科: PHYSICS;

ESI高被引阀值:123

JCR分区:3

被引次数:

WoS核心集被引频次: 2

SCOPUS被引频次: 2

ESI高被引论文在榜: 0 展开所有

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