scholarly journals Path integral evaluation of the quantum instanton rate constant for proton transfer in a polar solvent

2005 ◽  
Vol 122 (4) ◽  
pp. 044106 ◽  
Author(s):  
Takeshi Yamamoto ◽  
William H. Miller
Keyword(s):  
Proton Transfer ◽  
Rate Constant ◽  
Path Integral ◽  
Polar Solvent ◽  
Integral Evaluation ◽  
Quantum Instanton

Variational transition state theory evaluation of the rate constant for proton transfer in a polar solvent

2001 ◽  
Vol 115 (18) ◽  
pp. 8460-8480 ◽  
Author(s):  
Robin P. McRae ◽  
Gregory K. Schenter ◽  
Bruce C. Garrett ◽  
Zoran Svetlicic ◽  
Donald G. Truhlar
Keyword(s):  
Proton Transfer ◽  
Transition State ◽  
Rate Constant ◽  
Transition State Theory ◽  
Polar Solvent ◽  
State Theory ◽  
Variational Transition State Theory ◽  
Theory Evaluation ◽  
Variational Transition State

On the Path Integral Evaluation of the S-Matrix for Noncentral Potentials

2020 ◽  
pp. 187-198
Author(s):  
M. V. Carpio-bernido ◽  
E. B. Gravador ◽  
C. C. Bernido
Keyword(s):  
Path Integral ◽  
Integral Evaluation ◽  
S Matrix

scholarly journals Solvent-dependent transition from concerted electron–proton to proton transfer in photoinduced reactions between phenols and polypyridine Ru complexes with proton-accepting sites

2018 ◽  
Vol 47 (44) ◽  
pp. 15917-15928 ◽  
Author(s):  
Sergei V. Lymar ◽  
Mehmed Z. Ertem ◽  
Dmitry E. Polyansky
Keyword(s):  
Proton Transfer ◽  
Polar Solvent ◽  
Ru Complexes ◽  
Photoinduced Reactions ◽  
Electron Proton Transfer

Transition from photo-induced concerted electron–proton transfer to a proton transfer is enhanced in more polar solvent.

scholarly journals Proton Transfer Studied Using a Combined Ab Initio Reactive Potential Energy Surface with Quantum Path Integral Methodology

2010 ◽  
Vol 6 (9) ◽  
pp. 2566-2580 ◽  
Author(s):  
Kim F. Wong ◽  
Jason L. Sonnenberg ◽  
Francesco Paesani ◽  
Takeshi Yamamoto ◽  
Jiří Vaníček ◽  
...  
Keyword(s):  
Potential Energy ◽  
Proton Transfer ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Path Integral ◽  
Energy Surface ◽  
Reactive Potential

scholarly journals Path integral evaluation of equilibrium isotope effects

2009 ◽  
Vol 131 (2) ◽  
pp. 024111 ◽  
Author(s):  
Tomáš Zimmermann ◽  
Jiří Vaníček
Keyword(s):  
Path Integral ◽  
Isotope Effects ◽  
Integral Evaluation

Influence of Reacting Atmosphere on Isothermal Decomposition of Ammonium Metavanadate

1994 ◽  
Vol 59 (5) ◽  
pp. 1086-1095
Author(s):  
Anwar Amin ◽  
Christine A. Philip ◽  
Badie S. Girgis
Keyword(s):  
Proton Transfer ◽  
Rate Constant ◽  
Transfer Process ◽  
Ammonium Metavanadate ◽  
Pure Oxygen ◽  
Isothermal Decomposition ◽  
Temperature Range ◽  
Retarding Effect ◽  
Proton Transfer Process ◽  
Oxidation Of Ammonia

Ammonium metavanadate (AMV) was decomposed under pure oxygen, air, nitrogen, vacuum and controlled humidity, in the temperature range of 453 to 623 K. Three well established limiting conversions appear corresponding to the formation of ammonium tetravanadate at 453 K (50%), ammonium hexavanadate at 503 K (67%), and V2O5 at 623 K (100%). Oxidizing atmospheres have a retarding effect at 453 K but an accelerating one at 573 to 623 K, as observed from the reaction limiting time and rate constant. In addition to H2O and N2, oxygen plays an important role in the oxidation of ammonia to N2, and in the proton transfer process.

Electron transfer reactions of nickel complexes of 1,4,7-triazacyclodecane

1985 ◽  
Vol 63 (11) ◽  
pp. 2983-2989 ◽  
Author(s):  
M. G. Fairbank ◽  
A. McAuley ◽  
P. R. Norman ◽  
O. Olubuyide
Keyword(s):  
Electron Transfer ◽  
Exchange Rate ◽  
Proton Transfer ◽  
Electrochemical Oxidation ◽  
Rate Constant ◽  
Aqueous Media ◽  
Nickel Complexes ◽  
Outer Sphere ◽  
The Self ◽  
Transfer Reactions

The preparation of [Ni(1,4,7-triazacyciodecane)2]3+, (Ni(10-aneN3)23+) is described. The existing procedure has been modified leading to good yields of the ligand trihydrochloride. The nickel(II) analogue (reported previously) is oxidised in a facile manner, either by Co3+aq in acidic aqueous media or by NO+ in CH3CN. Since the octahedral NiN6, chromophore is retained upon electron transfer, outer sphere reactions both of the Ni(II) and Ni(III) species have been studied. Rates of oxidation by various nickel(III) macrocycles have been measured and details are provided. Electrochemical oxidation of the Ni(II) complex is consistent with E0(Ni(10-aneN3)23+/2+) = 0.997 V (vs. NHE). The data have been used in a Marcus correlation, leading to the self-exchange rate k11 for the couple (Ni(10-aneN3)23+/2+) = (2 ± 1) × 104 M−1 s−1. This value is compared with other data derived using octahedral Ni(II)/Ni(III) centres. The oxidation of the Ni(II) complex by Co(III)aq has been studied in both protonated and deuterated media. There is no evidence for any proton transfer (from the N—H) being coupled to the electron transfer step. The observed rate constant for the reaction of Co3+ with Ni(II)(10-aneN3)22+ (550 M−1 s−1) may be compared with the calculated outer sphere rate (270 M−1 s−1). An estimate of k11 (CoOH2+/+) ~ 3 M−1 s−1 for the CoOH2+/+ exchange is discussed.

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