Quantum Tunneling in Computational Catalysis and Kinetics: Is it Really Important?

Ashim Nandi, Germán Molpeceres, Prashant K. Gupta, Dan T. Major, Johannes Kästner, Jan M.L. Martin, Sebastian Kozuch

Research output: Chapter in Book/Report/Conference proceedingChapterpeer-review

1 Scopus citations

Abstract

Quantum tunneling (QT) is not an effect often considered in chemistry, and rightfully so. However, in many cases it is significant, and in some cases it is even considerable. In this chapter we will describe the basic tenets of QT with a focus on catalysis, followed by some of the most important tools to study and compute them. The chapter goes on to address the title of the chapter by discussing several clear cases of QT for hydrogen-based reactions in organometallic, enzymatic, astrochemical, and organic systems. The insights highlighted in the chapter showcase the importance of QT in specific catalyzed reactions and help uncover the instances that are worth of attention.

Original languageEnglish
Title of host publicationComprehensive Computational Chemistry, First Edition
Subtitle of host publicationVolume 1-4
PublisherElsevier
PagesV4-713-V4-734
Volume4
ISBN (Electronic)9780128219782
DOIs
StatePublished - 1 Jan 2023

Keywords

  • Astrochemistry
  • Computational catalysis
  • Electric fields
  • Enzymatic reactions
  • Hydrogen atom transfer
  • Kinetic isotope effect
  • Kinetics
  • NHC oganocatalysis
  • Organometallic chemistry
  • Pseudocatalyst
  • Quantum tunneling
  • Water-bridged mechanism

ASJC Scopus subject areas

  • General Chemistry

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