Conformer-resolved ultrafast chemical dynamics observed at ambient temperature

Area of Science:

• Chemical Dynamics
• Molecular Spectroscopy
• Quantum Chemistry

Background:

• Conformational dynamics complicate ultrafast chemical reaction studies.
• Distinguishing between similar conformers requires high-resolution techniques.

Purpose of the Study:

• Investigate ionization-induced dissociation dynamics of 1-iodopropane conformers.
• Determine the role of molecular conformation in ultrafast chemical reactions.

Main Methods:

• High-resolution photoelectron-photoion coincidence spectroscopy.
• Femtosecond extreme ultraviolet (XUV) transient absorption spectroscopy.
• Ab initio calculations (CASPT2, CASSCF)

Main Results:

• Observed rapid depopulation of the gauche conformer of 1-iodopropane.
• Identified distinct C-I bond dissociation time constants for gauche (0.19 ps) and anti (1.4 ps) conformers.
• Correlated conformational dynamics with dissociation outcomes.

Conclusions:

• Molecular conformation significantly impacts ultrafast chemical reaction pathways.
• Conformational resolution is achievable for studying rapid chemical dynamics.
• Advanced spectroscopic and computational methods are crucial for elucidating complex molecular behaviors.