TY - JOUR
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
N1 - Publisher Copyright:
© 2020 Elsevier B.V.
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 - http://www.scopus.com/inward/record.url?scp=85085915183&partnerID=8YFLogxK
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
M1 - 137678
ER -