AI Article Synopsis
- Transition state spectroscopy allows for the observation of changes in chemical bonds during reactions, specifically in the Claisen rearrangement of allyl vinyl ether.
- By comparing experimental results with simulated dynamics, researchers determined the time it takes for the reaction to transition from a straight-chain to an aromatic six-membered ring structure.
- The study reveals that this reaction occurs in three steps and takes longer than previously predicted, providing new insights for understanding chemical reaction mechanisms.
Article Abstract
Chemical bond breaking and formation during chemical reactions can be observed using "transition state spectroscopy". Comparing the measurement result of the transition state spectroscopy with the simulation result of single direct-dynamics trajectory, we have elucidated the reaction dynamics of Claisen rearrangement of allyl vinyl ether. Observed the reaction of the neat sample liquid, we have estimated the time constants of transformation from straight-chain structure to aromatic-like six-membered ring structure forming the C¹-C⁶ bond. The result clarifies that the reaction proceeds via three steps taking longer time than expected from the gas phase calculation. This finding provides new hypothesis and discussions, helping the development of the field of reaction mechanism analysis.
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| http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6270580 | PMC |
| http://dx.doi.org/10.3390/molecules18021995 | DOI Listing |
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