scholarly journals Quantum Chemical Calculations of Electron Transfer at Metal/Polymer Interfaces

2008 ◽  
Vol 45 (6) ◽  
pp. 366-372 ◽  
Author(s):  
Yoshiyuki Shirakawa ◽  
Naoto Ii ◽  
Mikio Yoshida ◽  
Ryusuke Takashima ◽  
Atsuko Shimosaka ◽  
...  
Keyword(s):  
Electron Transfer ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Polymer Interfaces ◽  
Metal Polymer

Quantum chemical calculation of electron transfer at metal/polymer interfaces

2010 ◽  
Vol 21 (4) ◽  
pp. 500-505 ◽  
Author(s):  
Yoshiyuki Shirakawa ◽  
Naoto Ii ◽  
Mikio Yoshida ◽  
Ryusuke Takashima ◽  
Atsuko Shimosaka ◽  
...  
Keyword(s):  
Electron Transfer ◽  
Quantum Chemical Calculation ◽  
Quantum Chemical ◽  
Polymer Interfaces ◽  
Chemical Calculation ◽  
Metal Polymer

Dissociative electron transfer in polychlorinated aromatics. Reduction potentials from convolution analysis and quantum chemical calculations

2016 ◽  
Vol 18 (32) ◽  
pp. 22573-22582 ◽  
Author(s):  
Piotr P. Romańczyk ◽  
Grzegorz Rotko ◽  
Stefan S. Kurek
Keyword(s):  
Electron Transfer ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Redox Potentials ◽  
Dissociative Electron Transfer ◽  
Reduction Potentials ◽  
Polychlorinated Benzenes

The combination of convolution analysis and quantum-chemical calculations at DFT and CCSD(T)-F12 levels allows the determination of standard redox potentials and the mechanism type of dissociative ET in environmentally relevant polychlorinated benzenes.

scholarly journals Quantum-Chemical Modeling of the Efficiency of Using Polymers in Interface Structures

2020 ◽  
pp. 31-40
Author(s):  
Luiza Kalimullina ◽  
Alexey Lachinov ◽  
Galiya Baybulova ◽  
Azat Yusupov ◽  
Kian Mukhammadamin
Keyword(s):  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Density Functional ◽  
Quantum Chemical Modeling ◽  
Maximum Deviation ◽  
Chemical Modeling ◽  
Energy Parameters ◽  
Polymer Interface ◽  
Interface Structures ◽  
Metal Polymer

In this work, a quantum-chemical analysis of the effectiveness of the use of polyarylenephthalides in interface structures is carried out. Quantum chemical calculations are performed for molecular systems, which are model polymer systems of the polyarylene class — polyarylenephthalides. In total, 9 representatives of this class of compounds are considered. Quantum chemical calculations are performed for all molecules using the density functional theory method B3LYP/6-31 +G(d) and such energy parameters as the total energies of the molecules and their negative and positive ions in molecular and optimized ionic geometries; energies of occupied and vacant molecular orbitals; the values of vertical and adiabatic electron affinity and ionization potential, as well as the dipole moment are theoretically estimated. In this paper, the authors propose an algorithm for processing the results of quantum-chemical calculations based on the analysis of the energy characteristics of the polymer monomer unit, which makes it possible to reveal a certain relationship between the chemical structure of the organic compound and the electronic properties of the metal/polymer interface. The proposed algorithm makes it possible to identify areas of maximum deviation of energy parameters and specific compounds that are of interest for the formation of heterostructures. The correlation of the results obtained using the methods of quantum chemical modeling with the experimental results on the determination of potential barriers at the metal/polymer interface and conductivity along the polymer/polymer interface is shown.

Quantum-Chemical Estimation of Outersphere Cations Influence on Charge Transfer at the NbF72– Reduction. I. Electronic Structure of Complexes

2010 ◽  
Vol 65 (3) ◽  
pp. 245-250 ◽  
Author(s):  
Veniamin V. Soloviev ◽  
Lyudmila A. Chernenko ◽  
Vyacheslav G. Kremenetsky ◽  
Sergey A. Kuznetsov
Keyword(s):  
Electron Transfer ◽  
Electronic Structure ◽  
Charge Transfer ◽  
Electron Density ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Molten Salts ◽  
The Other ◽  
Stable Particles ◽  
Particle Geometry

Quantum-chemical calculations of the parameters of the nM+ ・ NbF7 q− type particles, where M stands for Na, K, Cs; q = 2,3 and n = 0 - 7 have been performed. Within the framework of this approximation, compositions for the most stable particles in molten salts were obtained. It is shown that electron transfer onto the particle results in a different redistribution of the electron density with the Na and K-particles on one hand and Cs-containing particles on the other hand. Energies and some other characteristics of the electron structure and particle geometry were determined depending on the n and M values.

scholarly journals Comparison of Model Systems (M+)n·[CrX63−] and M3CrX6+ 18MX Based on Quantum-Chemical Calculations (X: F, Cl)

2016 ◽  
Vol 2016 ◽  
pp. 1-5
Author(s):  
Vyacheslav Kremenetsky ◽  
Sergey Kuznetsov
Keyword(s):  
Electron Transfer ◽  
Transition State ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Computer Time ◽  
Model Systems ◽  
Preliminary Deformation ◽  
Initial State ◽  
Before And After ◽  
Lowest Unoccupied Molecular Orbitals

On the basis of quantum-chemical calculations the most stable particle compositions are estimated in such model systems as (M+)n·[CrCl6] and M3CrCl6+ 18MCl (M = Na, K, and Cs). In all systems these particles are positively charged. For systems (M+)n·[CrCl6], (M+)n·[CrF6], M3CrF6+ 18MCl, M3CrF6+ 18MF, and M3CrCl6+ 18MCl (M = Na, K, and Cs) a number of energy parameters characterizing the state of the system before and after electron transfer are calculated. The results indicate the possibility of electron transfer from the cathode to the melt system, which is in the initial state. However, this possibility cannot be realized in systems where LUMOs (lowest unoccupied molecular orbitals) have purely ligand character. In this case, the preliminary deformation of a cationic shell of electroactive species is required; it transforms the initial system to the transition state. However, in all considered systems the search of the transition state should be carried close to the initial statePi. This greatly simplifies a problem and transforms it from a purely theoretical sphere to the field of practical tasks that do not require exceptional cost of computer time.

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