期刊
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
卷 17, 期 15, 页码 9771-9779出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c4cp03819c
关键词
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资金
- ICM [120082]
- FONDECYT [1130072, 1141098]
- U.S. National Science Foundation [CHE-0957416]
- VRI@PUC
- CONICYT
- Division Of Chemistry
- Direct For Mathematical & Physical Scien [1361807] Funding Source: National Science Foundation
The mechanism of a carbocationic triple shift rearrangement is analyzed within the conceptual framework of the reaction force. All the systems were characterized computationally using DFT through B3LYP/6-31+G(d, p) methodology. A complete description of the electronic activity taking place during the reaction emerged through the use of the reaction electronic flux that, together with an NBO Wiberg bond order, produces a detailed picture of the reaction mechanism in terms of chemical events that drive the reaction during the different stages of the process. It is found that a carbocation triple shift occurs asynchronously although in a concerted way.
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