Efficient and Adaptive Methods for Computing Accurate Potential Surfaces for Quantum Nuclear Effects: Applications to Hydrogen-Transfer Reactions

2017 ◽  
Vol 14 (1) ◽  
pp. 30-47 ◽  
Author(s):  
Nicole DeGregorio ◽  
Srinivasan S. Iyengar
Keyword(s):  
Hydrogen Transfer ◽  
Adaptive Methods ◽  
Transfer Reactions ◽  
Potential Surfaces ◽  
Nuclear Effects ◽  
Hydrogen Transfer Reactions

Challenges in constructing accurate methods for hydrogen transfer reactions in large biological assemblies: rare events sampling for mechanistic discovery and tensor networks for quantum nuclear effects

2020 ◽  
Vol 221 ◽  
pp. 379-405 ◽  
Author(s):  
Nicole DeGregorio ◽  
Srinivasan S. Iyengar
Keyword(s):  
Active Sites ◽  
Hydrogen Transfer ◽  
Rare Events ◽  
Transfer Reactions ◽  
Tensor Networks ◽  
Enzyme Active Sites ◽  
Nuclear Effects ◽  
Hydrogen Transfer Reactions

We present two methods that address the computational complexities arising in hydrogen transfer reactions in enzyme active sites.

scholarly journals Hydrogen Transfer Reactions of Carbonyls, Alkynes, and Alkenes with Noble Metals in the Presence of Alcohols/Ethers and Amines as Hydrogen Donors

Catalysts ◽  
2018 ◽  
Vol 8 (12) ◽  
pp. 671 ◽  
Author(s):  
Eszter Baráth
Keyword(s):  
Condensed Phase ◽  
Crucial Role ◽  
Noble Metals ◽  
Hydrogen Transfer ◽  
Transfer Reactions ◽  
Hydrogen Donors ◽  
Stereoselective Reactions ◽  
Present Summary ◽  
Industrial Relevance ◽  
Hydrogen Transfer Reactions

Hydrogen transfer reactions have exceptional importance, due to their applicability in numerous synthetic pathways, with academic as well as industrial relevance. The most important transformations are, e.g., reduction, ring-closing, stereoselective reactions, and the synthesis of heterocycles. The present review provides insights into the hydrogen transfer reactions in the condensed phase in the presence of noble metals (Rh, Ru, Pd) as catalysts. Since the H-donor molecules (such as alcohols/ethers and amines (1°, 2°, 3°)) and the acceptor molecules (alkenes (C=C), alkynes (C≡C), and carbonyl (C=O) compounds) play a crucial role from mechanistic viewpoints, the present summary points out the key mechanistic differences with the interpretation of current contributions and the corresponding historical achievements as well.

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