What is it about?
We explore how gas phase CH3NCS, when singly ionized, undergoes an intramolecular rearrangement which leads to the formation of CH3S+ ions. We use femtosecond disruptive probing and high-level molecular reaction dynamics to figure out the mechanisms. We find that large amplitude bending leads to an intramolecular rotation that attaches the sulfur atom to the methyl carbon.
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Why is it important?
Intramolecular rearrangements are known to take place in mass spectrometry. However, these rearrangements have not been tracked by femtosecond time-resolved measurements. Here we are able to determine the vibrational motion that leads to the rearrangement.
Perspectives
This paper provides time-resolved experimental evidence of how large amplitude vibrations can lead to intramolecular rearrangements in radical cations.
Marcos Dantus
Michigan State University
Read the Original
This page is a summary of: Femtosecond intramolecular rearrangement of the CH3NCS radical cation, The Journal of Chemical Physics, December 2022, American Institute of Physics,
DOI: 10.1063/5.0117875.
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