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

Ashim Nandi; Sebastian Kozuch; Johannes Kästner

doi:10.1016/j.cplett.2020.137678

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

Ashim Nandi
, Sebastian Kozuch
, Johannes Kästner

Department of Chemistry

Research output: Contribution to journal › Comment/debate

10 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 language	English
Article number	137678
Journal	Chemical Physics Letters
Volume	754
DOIs	https://doi.org/10.1016/j.cplett.2020.137678
State	Published - 1 Sep 2020

Keywords

Heavy atoms
Kinetics
Quantum mechanical tunneling
Tetrasulfur tetranitride (SN)

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

Access to Document

10.1016/j.cplett.2020.137678

Cite this

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title = "Comment on “Computational evidence for sulfur atom tunneling in the ring flipping reaction of S4N4”",

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.",

keywords = "Heavy atoms, Kinetics, Quantum mechanical tunneling, Tetrasulfur tetranitride (SN)",

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T1 - Comment on “Computational evidence for sulfur atom tunneling in the ring flipping reaction of S4N4”

AU - Nandi, Ashim

AU - Kozuch, Sebastian

AU - Kästner, Johannes

PY - 2020/9/1

Y1 - 2020/9/1

N2 - 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.

AB - 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.

KW - Heavy atoms

KW - Kinetics

KW - Quantum mechanical tunneling

KW - Tetrasulfur tetranitride (SN)

UR - https://www.scopus.com/pages/publications/85085915183

U2 - 10.1016/j.cplett.2020.137678

DO - 10.1016/j.cplett.2020.137678

M3 - Comment/debate

AN - SCOPUS:85085915183

SN - 0009-2614

VL - 754

JO - Chemical Physics Letters

JF - Chemical Physics Letters

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ER -