Path Integral Simulations of Proton Transfer Reactions in Aqueous Solution Using Combined QM/MM Potentials

2006 ◽  
Vol 2 (2) ◽  
pp. 236-245 ◽  
Author(s):  
Dan Thomas Major ◽  
Mireia Garcia-Viloca ◽  
Jiali Gao
Keyword(s):  
Aqueous Solution ◽  
Proton Transfer ◽  
Path Integral ◽  
Transfer Reactions ◽  
Proton Transfer Reactions

scholarly journals Proton Transfer Reactions of Triazol-3-ylidenes: Kinetic Acidities and Carbon Acid pKa Values for Twenty Triazolium Salts in Aqueous Solution

2012 ◽  
Vol 134 (50) ◽  
pp. 20421-20432 ◽  
Author(s):  
Richard S. Massey ◽  
Christopher J. Collett ◽  
Anita G. Lindsay ◽  
Andrew D. Smith ◽  
AnnMarie C. O’Donoghue
Keyword(s):  
Aqueous Solution ◽  
Proton Transfer ◽  
Transfer Reactions ◽  
Pka Values ◽  
Proton Transfer Reactions ◽  
Carbon Acid ◽  
Triazolium Salts

Proton transfer reactions in aqueous solution of 2-vinylquinoline copolymers

1994 ◽  
Vol 84 (1) ◽  
pp. 227-235
Author(s):  
Elena Morales ◽  
M. Rosa Gómez-Antón ◽  
Inés F. Piérola
Keyword(s):  
Aqueous Solution ◽  
Proton Transfer ◽  
Transfer Reactions ◽  
Proton Transfer Reactions

Protonenübertragungsreaktionen zweibasischer Säuren in wäßriger Lösung: 3-Hydroxypyridin / Proton Transfer Reactions of Dibasic Acids in Aqueous Solution: 3-Hydroxypyridine

1976 ◽  
Vol 31 (5-6) ◽  
pp. 219-224 ◽  
Author(s):  
P. Schuster ◽  
K. Tortschanoff ◽  
H. Winkler
Keyword(s):  
Aqueous Solution ◽  
Relaxation Time ◽  
Proton Transfer ◽  
Aqueous Solutions ◽  
Hydration Shell ◽  
Transfer Reactions ◽  
Diffusion Controlled ◽  
Ultrasound Absorption ◽  
Proton Transfer Reactions

Proton transfer in aqueous solutions of 3-hydroxypyridin (3HP) has been studied by tempera­ture jump relaxation and ultrasound absorption techniques. Two chemical relaxations have been observed. In the range pK1<pH<pK2 the slower of the two processes corresponds to proton transfer between the N and O atoms. A mechanism is proposed which describes the pH and con­centration dependence of the relaxation time measured. Proton transfer involves two types of pro­cesses which operate in parallel: I. pseudomonomolecular, by consecutive diffusion-controlled protonation and deprotonation steps, and 2. bimolecular by diffusion-controlled proton transfer between the neutral 3HP molecule and its corresponding cation or anion. There is no evidence for direct monomolecular proton transfer within the hydration shell of the molecule (k→ ~ k← < 2 × 1O3 sec-1).

Photophysics of Ochratoxin A in Aqueous Solution

2008 ◽  
Vol 63 (11) ◽  
pp. 1321-1326 ◽  
Author(s):  
Dörte Steinbrück ◽  
Claudia Rasch ◽  
Michael U. Kumke
Keyword(s):  
Aqueous Solution ◽  
Proton Transfer ◽  
Ochratoxin A ◽  
Photophysical Properties ◽  
Proton Transfer Reaction ◽  
Transfer Reactions ◽  
Back Reaction ◽  
Experimental Conditions ◽  
Fluorescence Measurements ◽  
Proton Transfer Reactions

Abstract The photophysics of Ochratoxin A (OTA) in aqueous solution strongly depends on the pH. Due to its molecular structure OTA is prone to an excited state proton transfer reaction, which rules the photophysical properties. Based on results of absorption and fluorescence measurements the rate constants of the proton transfer reactions (forward and back reaction) were determined and subsequently, the pK*a value was calculated. Based on the results, optimized experimental conditions for the analysis can be determined e. solvent conditions (HPLC chromatography) or excitation and emission wavelength (fluorescence spectroscopy).

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