scholarly journals Electronic coupling calculation and pathway analysis of electron transfer reaction using ab initio fragment-based method. I. FMO–LCMO approach

2011 ◽  
Vol 134 (20) ◽  
pp. 204109 ◽  
Author(s):  
Hirotaka Nishioka ◽  
Koji Ando
Keyword(s):  
Electron Transfer ◽  
Ab Initio ◽  
Pathway Analysis ◽  
Transfer Reaction ◽  
Electron Transfer Reaction ◽  
Electronic Coupling ◽  
Coupling Calculation

Semiclassical and quantum-mechanical study of the reaction mechanism for the N2 + N2+ electron transfer system

2003 ◽  
Vol 81 (2) ◽  
pp. 125-132
Author(s):  
Yu-Mei Xing ◽  
Lan Chen ◽  
Chong Zhang ◽  
Zun-Sheng Cai ◽  
Xue-Zhuang Zhao
Keyword(s):  
Electron Transfer ◽  
Matrix Element ◽  
Transfer Reaction ◽  
Electron Transfer Reaction ◽  
Transmission Factor ◽  
Quantum Mechanical ◽  
Electronic Coupling ◽  
Transfer System ◽  
Coupling Matrix ◽  
Electron Transfer System

Density functional theory (DFT) calculations, including electron correlation, were carried out on the N2 + N2+ electron transfer system. Six geometries of the precursor complex were assumed and their stabilities were calculated and compared. The activation energy, the electronic transmission factor, and the electronic coupling matrix element in the electron transfer process were also calculated. The electronic transmission factor for this system was far less than unity (ca. 0.006~0.09); thus, the electron transfer reaction was considered to be diabatic in nature. Therefore, the electron transfer rate for the selected structures was calculated using semiclassical and quantum-mechanical theories. The calculated values were compared with each other and were in good agreement with the experimental value.Key words: N2 + N2+ electron transfer reaction, semiclassical and quantum-mechanical theories, electronic transmission factor, electronic coupling matrix element, B3LYP.

Ab Initio QM/MM Simulation of Ferrocene Homogeneous Electron-Transfer Reaction

2020 ◽  
Author(s):  
Melany Isabel Garcia Nicholson ◽  
Paulo Roberto Bueno ◽  
Gustavo Troiano Feliciano
Keyword(s):  
Electron Transfer ◽  
Ab Initio ◽  
Transfer Reaction ◽  
Electron Transfer Reaction

scholarly journals Electron transfer studies of a conventional redox probe in human sweat and saliva bio-mimicking conditions

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
P. Krishnaveni ◽  
V. Ganesh
Keyword(s):  
Electron Transfer ◽  
Crystalline Phase ◽  
Liquid Crystalline ◽  
Transfer Reaction ◽  
Electron Transfer Reaction ◽  
Redox Couple ◽  
Liquid Crystalline Phase ◽  
Transfer Reactions ◽  
Redox Probe ◽  
Human Sweat

AbstractModern day hospital treatments aim at developing electrochemical biosensors for early diagnosis of diseases using unconventional human bio-fluids like sweat and saliva by monitoring the electron transfer reactions of target analytes. Such kinds of health care diagnostics primarily avoid the usage of human blood and urine samples. In this context, here we have investigated the electron transfer reaction of a well-known and commonly used redox probe namely, potassium ferro/ferri cyanide by employing artificially simulated bio-mimics of human sweat and saliva as unconventional electrolytes. Typically, electron transfer characteristics of the redox couple, [Fe(CN)6]3−/4− are investigated using electrochemical techniques like cyclic voltammetry and electrochemical impedance spectroscopy. Many different kinetic parameters are determined and compared with the conventional system. In addition, such electron transfer reactions have also been studied using a lyotropic liquid crystalline phase comprising of Triton X-100 and water in which the aqueous phase is replaced with either human sweat or saliva bio-mimics. From these studies, we find out the electron transfer reaction of [Fe(CN)6]3−/4− redox couple is completely diffusion controlled on both Au and Pt disc shaped electrodes in presence of sweat and saliva bio-mimic solutions. Moreover, the reaction is partially blocked by the presence of lyotropic liquid crystalline phase consisting of sweat and saliva bio-mimics indicating the predominant charge transfer controlled process for the redox probe. However, the rate constant values associated with the electron transfer reaction are drastically reduced in presence of liquid crystalline phase. These studies are essentially carried out to assess the effect of sweat and saliva on the electrochemistry of Fe2+/3+ redox couple.

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