Unexpected concerted two-proton transfer for amination of formic acid to formamide catalysed by Mn bipyridinol complexes

2018 ◽  
Vol 8 (22) ◽  
pp. 5735-5739 ◽  
Author(s):  
Xiuli Yan ◽  
Hongyu Ge ◽  
Xinzheng Yang
Keyword(s):  
Proton Transfer ◽  
Dft Calculations ◽  
Formic Acid ◽  
Transfer Mechanism

DFT calculations reveal a concerted two-proton transfer mechanism for the activation of diethylamine and formic acid, as well as the formation of formamide and water catalysed by Mn bipyridinol complexes.

1H–31P HETCOR NMR elucidates the nature of acid sites in zeolite HZSM-5 probed with trimethylphosphine oxide

2019 ◽  
Vol 55 (84) ◽  
pp. 12635-12638 ◽  
Author(s):  
Carlos Bornes ◽  
Mariana Sardo ◽  
Zhi Lin ◽  
Jeffrey Amelse ◽  
Auguste Fernandes ◽  
...  
Keyword(s):  
Proton Transfer ◽  
Dft Calculations ◽  
Acid Sites ◽  
Transfer Mechanism ◽  
Structural Insight ◽  
Insight Into

2D 1H–31P NMR and DFT calculations extend the understanding of TMPO:Brønsted complexes formed at HZSM-5 zeolite surfaces, providing structural insight into the proton-transfer mechanism.

Importance of polarization assisted/resonance assisted hydrogen bonding interactions and unconventional interactions in crystal formations of five new complexes bearing chelidamic acid through a proton transfer mechanism

RSC Advances ◽  
2015 ◽  
Vol 5 (89) ◽  
pp. 72923-72936 ◽  
Author(s):  
Masoud Mirzaei ◽  
Hossein Eshtiagh-Hosseini ◽  
Mojtaba Shamsipur ◽  
Mahdi Saeedi ◽  
Mehdi Ardalani ◽  
...  
Keyword(s):  
Hydrogen Bonding ◽  
Proton Transfer ◽  
Dft Calculations ◽  
Coordination Compounds ◽  
Crystal Packing ◽  
Noncovalent Interactions ◽  
Transfer Mechanism ◽  
X Ray ◽  
Hydrogen Bonding Interactions ◽  
Chelidamic Acid

Five new coordination compounds derived from chelidamic acid and amines have been synthesized and X-ray characterized. The noncovalent interactions that govern the crystal packing have been rationalized by means of DFT calculations.

The Role of Conserved Residues in the DEDDh Motif: the Proton-Transfer Mechanism of HIV-1 RNase H

ACS Catalysis ◽  
2021 ◽  
pp. 7915-7927
Author(s):  
Simon L. Dürr ◽  
Olga Bohuszewicz ◽  
Dénes Berta ◽  
Reynier Suardiaz ◽  
Pablo G. Jambrina ◽  
...  
Keyword(s):  
Proton Transfer ◽  
Rnase H ◽  
Transfer Mechanism ◽  
Conserved Residues ◽  
Hiv 1
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