A theoretical study on the electronic properties of two ring-fused derivatives of 9,10-diphenylanthracene

2017 ◽  
Vol 41 (18) ◽  
pp. 10251-10258 ◽  
Author(s):  
Yating Shi ◽  
Yarui Shi ◽  
Huiling Wei ◽  
Hongsheng Zhai ◽  
Yufang Liu
Keyword(s):  
Polycyclic Aromatic Hydrocarbons ◽  
Electronic Properties ◽  
Aromatic Hydrocarbons ◽  
Theoretical Study ◽  
Polycyclic Aromatic ◽  
Derivatives Of

Two new contorted polycyclic aromatic hydrocarbons (PAHs) 1 and 2 have been synthesized by Perepichka and coworkers (Org. Lett., 2015, 17, 4224).

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>

scholarly journals Molecular growth of PAH-like systems induced by oxygen species: experimental and theoretical study of the reaction of naphthalene with HO (2Π3/2), O (3P), and O2 (3Σ−g)

RSC Advances ◽  
2015 ◽  
Vol 5 (48) ◽  
pp. 38581-38590 ◽  
Author(s):  
Marco Scapinello ◽  
Luca Matteo Martini ◽  
Paolo Tosi ◽  
Andrea Maranzana ◽  
Glauco Tonachini
Keyword(s):  
Polycyclic Aromatic Hydrocarbons ◽  
Aromatic Hydrocarbons ◽  
Gas Flow ◽  
Theoretical Study ◽  
Oxygen Species ◽  
Polycyclic Aromatic ◽  
Mass Increase

To assess if reactions with oxygen species can induce a mass increase of polycyclic aromatic hydrocarbons, we exposed naphthalene molecules to an oxidative gas flow containing the radicals H and HO (2Π3/2) and the diradicals O (3P) and O2 (3Σ−g).

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