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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] .
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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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