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.

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.

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.

Structural Insight into Locked Nucleic Acid based Novel Antisense Modifications: A DFT calculations at monomer and MD simulations at oligomer level

2021 ◽  
pp. 107945
Author(s):  
Mallikarjunachari V.N. Uppuladinne ◽  
Dikshita Dowerah ◽  
Uddhavesh B. Sonavane ◽  
Suvendra Kumar Ray ◽  
Ramesh C. Deka ◽  
...  
Keyword(s):  
Nucleic Acid ◽  
Dft Calculations ◽  
Md Simulations ◽  
Locked Nucleic Acid ◽  
Structural Insight ◽  
Insight Into
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