Comment on “Computational evidence for sulfur atom tunneling in the ring flipping reaction of S4N4

Ashim Nandi, Sebastian Kozuch, Johannes Kästner

Research output: Contribution to journalComment/debate

4 Scopus citations

Abstract

In a recent article (Chem. Phys. Lett. 749 (2020), 137440), Kumar and Mallick predict by computations that a sulfur atom tunneling mechanism leads to a ring flipping reaction of S4N4 below 70 K. Herein, on the basis of their tunneling computations, it is shown that the sulfur atom tunneling is not viable, and therefore impossible to be probed experimentally. Based on this, we discuss the prerequisites for a chemical reaction to be driven by heavy atom tunneling.

Original languageEnglish
Article number137678
JournalChemical Physics Letters
Volume754
DOIs
StatePublished - 1 Sep 2020

Keywords

  • Heavy atoms
  • Kinetics
  • Quantum mechanical tunneling
  • Tetrasulfur tetranitride (SN)

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