scholarly journals Proton Transfer in a Bare Superacid–Amine Complex: A Microwave and Computational Study of Trimethylammonium Triflate

2021 ◽  
Author(s):  
Nathan Love ◽  
Anna K. Huff ◽  
Kenneth R. Leopold
Keyword(s):  
Proton Transfer ◽  
Computational Study ◽  
Amine Complex

Synthesis, structural characterization and cytotoxicity of a new proton transfer compound based on 2,4-diamino-1,3,5-triazine: an experimental and computational study

2021 ◽  
Author(s):  
Khodayar Gholivand ◽  
Leila Sarmadi ◽  
Nasrin Fallah ◽  
Mohammad Feraghi ◽  
Michal Dušek ◽  
...  
Keyword(s):  
Proton Transfer ◽  
Structural Characterization ◽  
Computational Study ◽  
Water Soluble ◽  
Cytotoxic Compound ◽  
Proton Transfer Compound

In the present study, a new water-soluble proton transfer cytotoxic compound (dpp)(dapt).H2O (Dx) (where dpp = diphenylphosphinate and dapt = 2,6-diamino-4-phenyl-1,3,5-triazin-1-ium ) was synthesized and characterized by IR and NMR...

scholarly journals A computational study on how structure influences the optical properties in model crystal structures of amyloid fibrils

2017 ◽  
Vol 19 (5) ◽  
pp. 4030-4040 ◽  
Author(s):  
Luca Grisanti ◽  
Dorothea Pinotsi ◽  
Ralph Gebauer ◽  
Gabriele S. Kaminski Schierle ◽  
Ali A. Hassanali
Keyword(s):  
Optical Properties ◽  
Hydrogen Bonding ◽  
Proton Transfer ◽  
Crystal Structures ◽  
Amyloid Fibrils ◽  
Computational Study ◽  
Model Systems ◽  
Hydrogen Bonding Interactions ◽  
Model Crystal ◽  
Different Types

Different types of hydrogen bonding interactions that occur in amyloids model systems and molecular factors that control the susceptibility of the protons to undergo proton transfer and how this couples to the optical properties.

scholarly journals Intracluster proton transfer in aniline–amine complex ions

2002 ◽  
Vol 359 (3-4) ◽  
pp. 283-288 ◽  
Author(s):  
Yoshiya Inokuchi ◽  
Kazuhiko Ohashi ◽  
Yoshiki Honkawa ◽  
Hiroshi Sekiya ◽  
Nobuyuki Nishi
Keyword(s):  
Proton Transfer ◽  
Complex Ions ◽  
Amine Complex

Proton transfer processes in polar regions of humic substances initiated by aqueous aluminum cation bridges: A computational study

Geoderma ◽  
2014 ◽  
Vol 213 ◽  
pp. 115-123 ◽  
Author(s):  
Adelia J.A. Aquino ◽  
Daniel Tunega ◽  
Gabriele E. Schaumann ◽  
Georg Haberhauer ◽  
Martin H. Gerzabek ◽  
...  
Keyword(s):  
Proton Transfer ◽  
Humic Substances ◽  
Computational Study ◽  
Polar Regions ◽  
Transfer Processes ◽  
Aluminum Cation ◽  
Aqueous Aluminum

A computational study of proton transfer and solvent effect on nitroamino[1,3,5]triazine-based ammonium energetic salts

2014 ◽  
Vol 25 (6) ◽  
pp. 1785-1793 ◽  
Author(s):  
Fang Wang ◽  
Qian Zhang ◽  
Xuedong Gong ◽  
Haimin Li ◽  
Ziyan Zhao
Keyword(s):  
Proton Transfer ◽  
Solvent Effect ◽  
Computational Study ◽  
Energetic Salts

DFT based computational study on the excited state intramolecular proton transfer processes in o-hydroxybenzaldehyde

2009 ◽  
Vol 71 (5) ◽  
pp. 1728-1735 ◽  
Author(s):  
Sankar Prasad De ◽  
Sankarlal Ash ◽  
Dipak kumar Bhui ◽  
Harekrishna Bar ◽  
Priyanka Sarkar ◽  
...  
Keyword(s):  
Excited State ◽  
Proton Transfer ◽  
Computational Study ◽  
Intramolecular Proton Transfer ◽  
Transfer Processes

Mass spectrometry and computational study of collision-induced dissociation of 9-methylguanine–1-methylcytosine base-pair radical cation: intra-base-pair proton transfer and hydrogen transfer, non-statistical dissociation, and reaction with a water ligand

2020 ◽  
Vol 22 (26) ◽  
pp. 14875-14888 ◽  
Author(s):  
Yan Sun ◽  
May Myat Moe ◽  
Jianbo Liu
Keyword(s):  
Mass Spectrometry ◽  
Proton Transfer ◽  
Radical Cation ◽  
Base Pair ◽  
Hydrogen Transfer ◽  
Theoretical Study ◽  
Computational Study ◽  
Collision Induced Dissociation ◽  
Water Ligand

A combined experimental and theoretical study is presented on the collision-induced dissociation of 9-methylguanine–1-methylcytosine base-pair radical cation ([9MG·1MC]˙+) and its monohydrate ([9MG·1MC]˙+·H2O) with Xe and Ar gases.

scholarly journals Computational Study of an Iron(II) Polypyridine Electrocatalyst for CO2 Reduction: Key Roles for Intramolecular Interactions in CO2 Binding and Proton Transfer

2020 ◽  
Vol 59 (12) ◽  
pp. 8146-8160 ◽  
Author(s):  
Matthias Loipersberger ◽  
David Z. Zee ◽  
Julien A. Panetier ◽  
Christopher J. Chang ◽  
Jeffrey R. Long ◽  
...  
Keyword(s):  
Proton Transfer ◽  
Computational Study ◽  
Co2 Reduction ◽  
Intramolecular Interactions

A Computational Study of the Hofmann Elimination Pathway for the MoritaBaylis-Hillman Reaction Under DABCO Catalysis. Participation of a Bridge-Head Ylide

2020 ◽  
Author(s):  
Veejendra Yadav
Keyword(s):  
Proton Transfer ◽  
Transition State ◽  
Computational Study ◽  
State Structure ◽  
Transition State Structure ◽  
Cyclic Transition ◽  
Activation Free Energy ◽  
Cyclic Transition State ◽  
Elimination Pathway ◽  
Hofmann Elimination

In comparison to the popular pathway involving proton-transfer via a four-centred cyclic transition state structure, the recently proposed overall lower energy pathway involving proton-transfer via a seven-centred cyclic transition state structure followed by Hofmann elimination for the Me<sub>3</sub>N-catalyzed Morita-Baylis-Hillman reaction is applicable to the DABCO-catalyzed reaction equally well. This finding clearly establishes that the zwitterion at the bridge-head in DABCO is well tolerated. Also, the activation free energy of the rate-limiting aldol reaction under DABCO-catalysis is lower than that under Me<sub>3</sub>N-catalysis, suggesting that DABCO is likely a better catalyst to achieve faster conversion.

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