HOMO-LUMO energy splitting in polycyclic aromatic hydrocarbons and their derivatives

2019 ◽  
Vol 37 (1) ◽  
pp. 953-959 ◽  
Author(s):  
Dongping Chen ◽  
Hai Wang
Keyword(s):  
Polycyclic Aromatic Hydrocarbons ◽  
Aromatic Hydrocarbons ◽  
Energy Splitting ◽  
Lumo Energy ◽  
Polycyclic Aromatic ◽  
Homo Lumo

scholarly journals Simple and accurate correlation of experimental redox potentials and DFT-calculated HOMO/LUMO energies of polycyclic aromatic hydrocarbons

2012 ◽  
Vol 19 (7) ◽  
pp. 2845-2848 ◽  
Author(s):  
Dalvin D. Méndez-Hernández ◽  
Pilarisetty Tarakeshwar ◽  
Devens Gust ◽  
Thomas A. Moore ◽  
Ana L. Moore ◽  
...  
Keyword(s):  
Polycyclic Aromatic Hydrocarbons ◽  
Aromatic Hydrocarbons ◽  
Redox Potentials ◽  
Polycyclic Aromatic ◽  
Homo Lumo

Eine Anmerkung zum langwelligen UV-Übergang in alternierenden und dazu isomeren nichtalternierenden polycyclischen aromatischen Kohlenwasserstoffen

1993 ◽  
Vol 48 (8-9) ◽  
pp. 911-914
Author(s):  
Maximilian Zander ◽  
Willy Friedrichsen
Keyword(s):  
Polycyclic Aromatic Hydrocarbons ◽  
Analytical Solution ◽  
Infinite Number ◽  
Aromatic Hydrocarbons ◽  
Carbon Centers ◽  
Polycyclic Aromatic ◽  
Homo Lumo

AbstractBased on the HMO formalism and for an infinite number of carbon centers an analytical solution for the ratio x = ∆ε(HOMO-LUMO)[NAH]/∆c(HOMO-LUMO)[AH] of nonalternant polycyclic aromatic hydrocarbons (NAH) and its respective counterparts (AH) is given. It is shown that generally x ≥ 1, which is in agreement with experimental observations.

The Assessment of Contamination and Source of Polycyclic Aromatic Hydrocarbons from the Sediments of the Someş River

2019 ◽  
Vol 64 (1) ◽  
pp. 55-67
Author(s):  
Vlad Pӑnescu ◽  
◽  
Mihaela Cӑtӑlina Herghelegiu ◽  
Sorin Pop ◽  
Mircea Anton ◽  
...  
Keyword(s):  
Polycyclic Aromatic Hydrocarbons ◽  
Aromatic Hydrocarbons ◽  
Polycyclic Aromatic

1,1’-Biaceanthrylene and 2,2'-Biaceanthrylene: Models for Linking Larger Polycyclic Aromatic Hydrocarbons via Five-Membered Rings

2019 ◽  
Author(s):  
Yachu Du ◽  
Kyle Plunkett
Keyword(s):  
Polycyclic Aromatic Hydrocarbons ◽  
Polycyclic Aromatic Hydrocarbon ◽  
Aromatic Hydrocarbon ◽  
Electronic Properties ◽  
Aromatic Hydrocarbons ◽  
Model Systems ◽  
Redox Potentials ◽  
Dimer Model ◽  
Optical And Electronic Properties ◽  
Polycyclic Aromatic

We show that polycyclic aromatic hydrocarbon (PAH) chromophores that are linked between two five-membered rings can access planarized structures with reduced optical gaps and redox potentials. Two aceanthrylene chromophores were connected into dimer model systems with the chromophores either projected outward (2,2’-biaceanthrylene) or inward (1,1’-biaceanthrylene) and the optical and electronic properties were compared. Only the planar 2,2’-biaceanthrylene system showed significant reductions of the optical gaps (1 eV) and redox potentials in relation to the aceanthrylene monomer.<br>

1,1’-Biaceanthrylene and 2,2'-Biaceanthrylene: Models for Linking Larger Polycyclic Aromatic Hydrocarbons via Five-Membered Rings

2019 ◽  
Author(s):  
Yachu Du ◽  
Kyle Plunkett
Keyword(s):  
Polycyclic Aromatic Hydrocarbons ◽  
Polycyclic Aromatic Hydrocarbon ◽  
Aromatic Hydrocarbon ◽  
Electronic Properties ◽  
Aromatic Hydrocarbons ◽  
Model Systems ◽  
Redox Potentials ◽  
Dimer Model ◽  
Optical And Electronic Properties ◽  
Polycyclic Aromatic

We show that polycyclic aromatic hydrocarbon (PAH) chromophores that are linked between two five-membered rings can access planarized structures with reduced optical gaps and redox potentials. Two aceanthrylene chromophores were connected into dimer model systems with the chromophores either projected outward (2,2’-biaceanthrylene) or inward (1,1’-biaceanthrylene) and the optical and electronic properties were compared. Only the planar 2,2’-biaceanthrylene system showed significant reductions of the optical gaps (1 eV) and redox potentials in relation to the aceanthrylene monomer.<br>

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