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Author:

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

Indexed by:

EI Scopus SCIE

Abstract:

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] .

Keyword:

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

Author Community:

  • [ 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

Reprint Author's Address:

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

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Related Keywords:

Source :

MOLECULAR PHYSICS

ISSN: 0026-8976

Year: 2019

Issue: 9-12

Volume: 117

Page: 1360-1366

1 . 7 0 0

JCR@2022

ESI Discipline: PHYSICS;

ESI HC Threshold:123

JCR Journal Grade:3

Cited Count:

WoS CC Cited Count: 2

SCOPUS Cited Count: 2

ESI Highly Cited Papers on the List: 0 Unfold All

WanFang Cited Count:

Chinese Cited Count:

30 Days PV: 0

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