Quantum chemical calculations of electron transfer from a model ascorbic acid free radical to ketoaldehydes

1979 ◽  
Vol 7 (1) ◽  
pp. 39-44 ◽  
Author(s):  
Colin Thomson
Keyword(s):  
Electron Transfer ◽  
Ascorbic Acid ◽  
Free Radical ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical

Quantum chemical calculations for the H free radical chemisorption with different chain models during oil shale pyrolysis

Fuel ◽  
2021 ◽  
Vol 290 ◽  
pp. 119999
Author(s):  
Xiao Ye ◽  
Anyao Jiao ◽  
Hai Zhang ◽  
Bin Chen ◽  
Sha Wang ◽  
...  
Keyword(s):  
Free Radical ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Oil Shale ◽  
Oil Shale Pyrolysis

Iron promoted C3–H nitration of 2H-indazole: direct access to 3-nitro-2H-indazoles

2018 ◽  
Vol 16 (28) ◽  
pp. 5113-5118 ◽  
Author(s):  
Arumugavel Murugan ◽  
Koteswar Rao Gorantla ◽  
Bhabani S. Mallik ◽  
Duddu S. Sharada
Keyword(s):  
Free Radical ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Direct Access ◽  
Reductive Cyclization ◽  
Radical Mechanism ◽  
Synthetic Utility

An efficient C3–H functionalization of indazole has been demonstrated. Notably, this method involves chelation-free radical C–H nitration on 2H-indazole. The radical mechanism was confirmed by control experiments and quantum chemical calculations. The synthetic utility has been proven by the synthesis of bio-relevant benzimidazoindazoles via reductive cyclization.

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 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

Relationship between structure and photoinitiating abilities of selected bromide salts of 2-oxo-2,3-dihydro-1H-imidazo[1,2-a]pyridine (IMP): influence of the solvent and the substitution in benzaldehyde on the course of its reaction with IMP

2006 ◽  
Vol 62 (1) ◽  
pp. 135-142 ◽  
Author(s):  
Agnieszka Plutecka ◽  
Marcin Hoffmann ◽  
Urszula Rychlewska ◽  
Zdzisław Kucybała ◽  
Jerzy Pączkowski ◽  
...  
Keyword(s):  
Free Radical ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Imidazole Ring ◽  
Aprotic Solvents ◽  
Pyridinium Bromide ◽  
X Ray ◽  
X Ray Crystallography ◽  
Theoretical Results ◽  
Dipolar Aprotic Solvents

2-Oxo-2,3-dihydro-1H-imidazo[1,2-a]pyridinium bromide and its C3-substituted derivatives have been synthesized and structurally characterized by X-ray crystallography and quantum chemical calculations. Their potential as photoinitiators for free-radical polymerization has been investigated experimentally and compared with theoretical results. It has been established that the course of the reaction that introduces the substituted benzylidene group to the imidazole ring is different in the protic and dipolar aprotic solvents, and also depends on the character of the substituent, as the energy change in the reaction favours either R 1 R 2C=CHR 3 or R 1 R 2CH—CH(OCH3)R 3 formation.

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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