Electron affinities of some polycyclic aromatic hydrocarbons, obtained from electron-transfer equilibria

1993 ◽  
Vol 115 (17) ◽  
pp. 7818-7822 ◽  
Author(s):  
Louis Crocker ◽  
Tiebang Wang ◽  
Paul Kebarle
Keyword(s):  
Electron Transfer ◽  
Polycyclic Aromatic Hydrocarbons ◽  
Aromatic Hydrocarbons ◽  
Electron Affinities ◽  
Polycyclic Aromatic

Gas phase adiabatic electron affinities of cyclopenta-fused polycyclic aromatic hydrocarbons

2008 ◽  
Vol 454 (1-3) ◽  
pp. 30-35 ◽  
Author(s):  
Petar D. Todorov ◽  
Carola Koper ◽  
Joop H. van Lenthe ◽  
Leonardus W. Jenneskens
Keyword(s):  
Polycyclic Aromatic Hydrocarbons ◽  
Gas Phase ◽  
Aromatic Hydrocarbons ◽  
Electron Affinities ◽  
Polycyclic Aromatic

Electron Affinities of Polycyclic Aromatic Hydrocarbons by Means of B3LYP/6-31+G* Calculations

2006 ◽  
Vol 110 (20) ◽  
pp. 6482-6486 ◽  
Author(s):  
Alberto Modelli ◽  
Laura Mussoni ◽  
Daniele Fabbri
Keyword(s):  
Polycyclic Aromatic Hydrocarbons ◽  
Aromatic Hydrocarbons ◽  
Electron Affinities ◽  
Polycyclic Aromatic

Calculation of Electron Affinities of Polycyclic Aromatic Hydrocarbons and Solvation Energies of Their Radical Anion

2006 ◽  
Vol 110 (47) ◽  
pp. 12927-12946 ◽  
Author(s):  
Leon D. Betowski ◽  
Mark Enlow ◽  
Lee Riddick ◽  
Donald H. Aue
Keyword(s):  
Polycyclic Aromatic Hydrocarbons ◽  
Aromatic Hydrocarbons ◽  
Radical Anion ◽  
Electron Affinities ◽  
Solvation Energies ◽  
Polycyclic Aromatic

scholarly journals Calculation of Electron Affinities of Polycyclic Aromatic Hydrocarbons and Solvation Energies of Their Radical Anions

2007 ◽  
Vol 111 (18) ◽  
pp. 3672-3672
Author(s):  
Leon D. Betowski ◽  
Mark Enlow ◽  
Lee Riddick ◽  
Donald H. Aue
Keyword(s):  
Polycyclic Aromatic Hydrocarbons ◽  
Aromatic Hydrocarbons ◽  
Radical Anions ◽  
Electron Affinities ◽  
Solvation Energies ◽  
Polycyclic Aromatic

Electron transfer in biologically important systems: Polycyclic aromatic hydrocarbons, DNA bases and free radicals

2018 ◽  
Vol 17 (01) ◽  
pp. 1850008
Author(s):  
M. K. Tiwari ◽  
P. C. Mishra
Keyword(s):  
Electron Transfer ◽  
Polycyclic Aromatic Hydrocarbons ◽  
Free Radicals ◽  
Aromatic Hydrocarbons ◽  
Polarizable Continuum Model ◽  
Dna Bases ◽  
Free Energies ◽  
Species Barrier ◽  
Polycyclic Aromatic ◽  
Polarizable Continuum

Occurrence of electron transfer was studied for different combinations of polycyclic aromatic hydrocarbons (PAHs) and DNA bases as electron donors or acceptors and free radicals only as electron acceptors. Geometries of all the molecules and radicals were optimized in aqueous medium employing the polarizable continuum model. Single electron transfer (SET) and sequential proton loss electron transfer mechanisms were investigated employing Gibbs free energies of the appropriate neutral, anionic and cationic species. Barrier energies involved in these phenomena were calculated using the Marcus theory. The SET barrier energies were found to be linearly correlated with [Formula: see text] (Electron affinities of acceptors – Ionization potentials of donors). SET barrier energies from the DNA bases to the PAHs follow the order Cy [Formula: see text] Th [Formula: see text] Ad [Formula: see text] Gu, whereas SET barrier energies from the PAHs to the DNA bases follow the order Gu [Formula: see text] Ad [Formula: see text] Th [Formula: see text] Cy. Thus, guanine, among the DNA bases, is the best electron donor to the PAHs and worst electron acceptor from the same.

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