Abstract
A study is conducted to demonstrate the theoretical treatments and simulation methods that have been developed to study hydrogen tunneling processes and to present examples of hydrogen tunneling in specific enzymatic and biomimetic systems. The ideas and concepts in this study have originated with assorted authors in various fields. The investigations have discussed the theoretical concepts and fundamental physical principles underlying hydrogen tunneling processes. The investigations characterize proton and hydride transfer, HAT, and EPT reactions in terms of electronic and vibrational nonadiabaticity and explain how to differentiate these types of reactions using electronic structure and semiclassical methods. The study also presents rate constant expressions for each type of reaction and discusses the approximations involved in the derivations of these expressions and the regimes in which they are valid.
Original language | English (US) |
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Pages (from-to) | 3466-3494 |
Number of pages | 29 |
Journal | Chemical Reviews |
Volume | 114 |
Issue number | 7 |
DOIs | |
State | Published - Apr 9 2014 |
Externally published | Yes |
All Science Journal Classification (ASJC) codes
- General Chemistry