Tracking the structural change of the predissociating molecule near the transition state

Junggil Kim, Minseok Kang, Jun-Ho Yoon and Sang Kyu Kim ()
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Junggil Kim: KAIST
Minseok Kang: KAIST
Jun-Ho Yoon: KAIST
Sang Kyu Kim: KAIST

Nature Communications, 2025, vol. 16, issue 1, 1-8

Abstract: Abstract Despite its profound significance, the molecular structural changes near the transition state, driven by the vibronic coupling, have remained largely unexplored, leaving a crucial aspect of chemical reactions shrouded in uncertainty. Herein, the dynamical behavior of the reactive flux on the verge of chemical bond breakage was revealed through the spectroscopic characterization of a large amplitude vibrational motion. Highly excited internal rotor states of S1 methylamine (CH3ND2) report on the structural change as the molecule approaches the transition state, indicating that the quasi-free internal rotation is strongly coupled to the reaction coordinate as their energies near the maximum of the reaction barrier for the N-D chemical bond predissociation. Energy-dependent behavior of the rate constant perfectly correlates with that of the molecular structural change in the N-D bond length, providing unprecedented crucial information about how vibrational energy flows into the reaction coordinate on the adiabatic potential energy surfaces.

Date: 2025
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DOI: 10.1038/s41467-024-55249-z

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