Ultrafast molecular dynamics in ionized 1- and 2-propanol: from simple fragmentation to complex isomerization and roaming mechanisms.

doi:10.1039/d1cp04011a

Paper

Ultrafast molecular dynamics in ionized 1- and 2-propanol: from simple fragmentation to complex isomerization and roaming mechanisms.

Published Dec 13, 2021 · D. Mishra, J. Reino-González, R. Obaid

Physical chemistry chemical physics : PCCP

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4

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Abstract

Upon photoexcitation, molecules can undergo numerous complex processes, such as isomerization and roaming, leading to changes in the molecular and electronic structure. Here, we report on the time-resolved ultrafast nuclear dynamics, initiated by laser ionization, in the two structural isomers, 1- and 2-propanol, using a combination of pump-probe spectroscopy and coincident Coulomb explosion imaging. Our measurements, paired with quantum chemistry calculations, identify the mechanisms for the observed two- and three-body dissociation channels for both isomers. In particular, the fragmentation channel of 2-propanol associated with the loss of CH3 shows possible evidence of methyl roaming. Moreover, the electronic structure of this roaming methyl fragment could be responsible for the enhanced ionization also observed for this channel. Finally, comparison with similar studies done on ethanol and acetonitrile helps establish a correlation between the length of the alkyl chain and the likelihood of hydrogen migration.

Study Snapshot

Ultrafast nuclear dynamics in 1- and 2-propanol reveal complex isomerization and roaming mechanisms, with methyl roaming potentially contributing to enhanced ionization in the latter.

PopulationOlder adults (50-71 years)

Sample size24

MethodsObservational

OutcomesBody Mass Index projections

ResultsSocial networks mitigate obesity in older groups.

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Paper

Ultrafast molecular dynamics in ionized 1- and 2-propanol: from simple fragmentation to complex isomerization and roaming mechanisms.

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References

Citations

Molecular photodissociation dynamics revealed by Coulomb explosion imaging.

Ultrafast laser pulses can reveal molecular fragmentation processes and charge transfer processes, offering new insights into molecular fragmentation and charge transfer processes.

D R A F T Time-resolved imaging of an elusive molecular reaction: hydrogen roaming in acetonitrile

Hydrogen roaming in acetonitrile can be resolved using femtosecond IR radiation and Coulomb explosion imaging, revealing its unique dissociative mechanism and potential for new molecular compounds.