Barrier-free proton transfer in the valence anion of 2′-deoxyadenosine-5′-monophosphate. II. A computational study

2008 ◽  
Vol 128 (4) ◽  
pp. 044315 ◽  
Author(s):  
Monika Kobyłecka ◽  
Jiande Gu ◽  
Janusz Rak ◽  
Jerzy Leszczynski
Keyword(s):  
Proton Transfer ◽  
Computational Study ◽  
Free Proton ◽  
Barrier Free

Effect of Hydrogen Bonding on Barrier-Free Proton Transfer in Anionic Complexes of Uracil with Weak Acids: (U…HCN)−versus (U…H2S)−

2004 ◽  
Vol 44 (1-3) ◽  
pp. 157-170 ◽  
Author(s):  
Maciej Harańczyk ◽  
Janusz Rak ◽  
Maciej Gutowski ◽  
Dunja Radisic ◽  
Sarah T. Stokes ◽  
...  
Keyword(s):  
Hydrogen Bonding ◽  
Proton Transfer ◽  
Weak Acids ◽  
Free Proton ◽  
Anionic Complexes ◽  
Barrier Free

Excess Electron Attachment Induces Barrier-Free Proton Transfer in Binary Complexes of Uracil with H2Se and H2S but Not with H2O

2003 ◽  
Vol 107 (31) ◽  
pp. 7889-7895 ◽  
Author(s):  
Maciej Harańczyk ◽  
Rafał Bachorz ◽  
Janusz Rak ◽  
Maciej Gutowski ◽  
Dunja Radisic ◽  
...  
Keyword(s):  
Proton Transfer ◽  
Electron Attachment ◽  
Excess Electron ◽  
Free Proton ◽  
Binary Complexes ◽  
Barrier Free

Excess Electron Attachment Induces Barrier-Free Proton Transfer in Anionic Complexes of Thymine and Uracil with Formic Acid

2004 ◽  
Vol 108 (22) ◽  
pp. 6919-6921 ◽  
Author(s):  
Maciej Harańczyk ◽  
Iwona Da̧bkowska ◽  
Janusz Rak ◽  
Maciej Gutowski ◽  
J. Michael Nilles ◽  
...  
Keyword(s):  
Proton Transfer ◽  
Formic Acid ◽  
Electron Attachment ◽  
Excess Electron ◽  
Free Proton ◽  
Anionic Complexes ◽  
Barrier Free

Barrier-free proton transfer in anionic complex of thymine with glycine

2004 ◽  
Vol 6 (17) ◽  
pp. 4351-4357 ◽  
Author(s):  
Iwona Dąbkowska ◽  
Janusz Rak ◽  
Maciej Gutowski ◽  
J. Michael Nilles ◽  
Sarah T. Stokes ◽  
...  
Keyword(s):  
Proton Transfer ◽  
Anionic Complex ◽  
Free Proton ◽  
Barrier Free

Barrier-free proton transfer induced by electron attachment to the complexes between 1‐methylcytosine and formic acid

2010 ◽  
Vol 108 (19-20) ◽  
pp. 2621-2631 ◽  
Author(s):  
Yeon Jae Ko ◽  
Haopeng Wang ◽  
Dunja Radisic ◽  
Sarah T. Stokes ◽  
Soren N. Eustis ◽  
...  
Keyword(s):  
Proton Transfer ◽  
Formic Acid ◽  
Electron Attachment ◽  
Free Proton ◽  
Barrier Free

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.

An experimental study of the reactivity and relative basicity of the methoxide anion in the gas phase at room temperature, and their perturbation by methanol solvation

1982 ◽  
Vol 60 (20) ◽  
pp. 2594-2605 ◽  
Author(s):  
Gervase I. Mackay ◽  
Asit B. Rakshit ◽  
Diethard K. Bohme
Keyword(s):  
Proton Transfer ◽  
Gas Phase ◽  
Rate Constants ◽  
Solvent Free ◽  
Transfer Reactions ◽  
Free Proton ◽  
Proton Transfer Reactions ◽  
Intrinsic Reactivity ◽  
Relative Acidity ◽  
Methoxide Anion

Flowing afterglow measurements at 296 ± 2 K are reported which explore three aspects of the gas-phase acid–base chemistry of the methoxide anion. Firstly, the intrinsic reactivity of this ion has been determined from measurements of rate constants for solvent-free proton-transfer reactions with molecules more acidic than methanol including CH2=C=CH2, C6H5CH3, C2H5OH, C2H2, CH3CN, CH3COCH3, CH3CHO, CH3NO2, and HCN. Secondly, equilibrium constant measurements have been performed for solvent-free proton-transfer reactions which provide a gas-phase scale of acidities for these molecules relative to the acidity of methanol. Finally, rate constants were measured for the reactions of these acids with methoxide ions solvated with up to three molecules of methanol. The results establish trends in reactivity as a function of step–wise solvation when relative acidity is preserved and when a reversal occurs in the relative acidity upon solvation.

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