IDEAS home Printed from https://ideas.repec.org/a/nat/natcom/v16y2025i1d10.1038_s41467-024-55249-z.html
   My bibliography  Save this article

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

Author

Listed:
  • Junggil Kim

    (KAIST)

  • Minseok Kang

    (KAIST)

  • Jun-Ho Yoon

    (KAIST)

  • Sang Kyu Kim

    (KAIST)

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.

Suggested Citation

  • Junggil Kim & Minseok Kang & Jun-Ho Yoon & Sang Kyu Kim, 2025. "Tracking the structural change of the predissociating molecule near the transition state," Nature Communications, Nature, vol. 16(1), pages 1-8, December.
    • Handle: RePEc:nat:natcom:v:16:y:2025:i:1:d:10.1038_s41467-024-55249-z
    DOI: 10.1038/s41467-024-55249-z
    as

    Download full text from publisher

    File URL: https://www.nature.com/articles/s41467-024-55249-z
    File Function: Abstract
    Download Restriction: no
    File URL: https://libkey.io/10.1038/s41467-024-55249-z?utm_source=ideas
    LibKey link: if access is restricted and if your library uses this service, LibKey will redirect you to where you can use your library subscription to access this item
    ---><---

    References listed on IDEAS

    as
    1. Jong Goo Kim & Shunsuke Nozawa & Hanui Kim & Eun Hyuk Choi & Tokushi Sato & Tae Wu Kim & Kyung Hwan Kim & Hosung Ki & Jungmin Kim & Minseo Choi & Yunbeom Lee & Jun Heo & Key Young Oang & Kouhei Ichiya, 2020. "Mapping the emergence of molecular vibrations mediating bond formation," Nature, Nature, vol. 582(7813), pages 520-524, June.
    Full references (including those not matched with items on IDEAS)

    Most related items

    These are the items that most often cite the same works as this one and are cited by the same works as this one.
    1. Seong Ok Kim & So Ri Yun & Hyosub Lee & Junbeom Jo & Doo-Sik Ahn & Doyeong Kim & Irina Kosheleva & Robert Henning & Jungmin Kim & Changin Kim & Seyoung You & Hanui Kim & Sang Jin Lee & Hyotcherl Ihee, 2024. "Serial X-ray liquidography: multi-dimensional assay framework for exploring biomolecular structural dynamics with microgram quantities," Nature Communications, Nature, vol. 15(1), pages 1-13, December.

    More about this item

    Statistics

    Access and download statistics

    Corrections

    All material on this site has been provided by the respective publishers and authors. You can help correct errors and omissions. When requesting a correction, please mention this item's handle: RePEc:nat:natcom:v:16:y:2025:i:1:d:10.1038_s41467-024-55249-z. See general information about how to correct material in RePEc.

    If you have authored this item and are not yet registered with RePEc, we encourage you to do it here. This allows to link your profile to this item. It also allows you to accept potential citations to this item that we are uncertain about.

    If CitEc recognized a bibliographic reference but did not link an item in RePEc to it, you can help with this form .

    If you know of missing items citing this one, you can help us creating those links by adding the relevant references in the same way as above, for each refering item. If you are a registered author of this item, you may also want to check the "citations" tab in your RePEc Author Service profile, as there may be some citations waiting for confirmation.

    For technical questions regarding this item, or to correct its authors, title, abstract, bibliographic or download information, contact: Sonal Shukla or Springer Nature Abstracting and Indexing (email available below). General contact details of provider: http://www.nature.com .

    Please note that corrections may take a couple of weeks to filter through the various RePEc services.

    IDEAS is a RePEc service. RePEc uses bibliographic data supplied by the respective publishers.