Structural and electronic properties of linear and angular polycyclic aromatic hydrocarbons

2014 ◽  
Vol 378 (20) ◽  
pp. 1379-1382 ◽  
Author(s):  
Xue-Lan Fan ◽  
Xin-Quan Wang ◽  
Jian-Tao Wang ◽  
Han-Dong Li
Keyword(s):  
Polycyclic Aromatic Hydrocarbons ◽  
Electronic Properties ◽  
Aromatic Hydrocarbons ◽  
Structural And Electronic Properties ◽  
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>

Correlations Between Carbonyl Vibrational Properties of Polycyclic Aromatic Aldehydes and Electronic Properties of the Corresponding Hydrocarbons

1981 ◽  
Vol 36 (3) ◽  
pp. 297-300 ◽  
Author(s):  
K. D. Gundermann ◽  
C. Lohberger ◽  
M. Zander
Keyword(s):  
Polycyclic Aromatic Hydrocarbons ◽  
Electronic Properties ◽  
Aromatic Hydrocarbons ◽  
Bond Order ◽  
Aromatic Aldehydes ◽  
Vibrational Properties ◽  
Polycyclic Aromatic ◽  
Carbonyl Bond

Good correlations exist between both the carbonyl stretching frequency and the carbonyl bond order of the monoaldehydes of polycyclic aromatic hydrocarbons and the HMO atom localisation energies or PMO reactivity numbers of the corresponding hydrocarbons at the carbon centres contiguous to the CHO group. Applications of these correlations are discussed

Si-containing Polycyclic Aromatic Hydrocarbons: Synthesis and Opto-electronic Properties

2021 ◽  
Author(s):  
Thomas Delouche ◽  
Ghizlene Taifour ◽  
Marie Cordier ◽  
Thierry Roisnel ◽  
Denis - Tondelier ◽  
...  
Keyword(s):  
Polycyclic Aromatic Hydrocarbons ◽  
Electronic Properties ◽  
Aromatic Hydrocarbons ◽  
Redox Properties ◽  
Polycyclic Aromatic ◽  
Hydrocarbons Synthesis ◽  
The Impact

We report the straightforward synthesis of Si-containing PAHs (Polycyclic Aromatic Hydrocarbons). The impact of pi-extension and exocyclic modifications on both the optical and redox properties is investigated using a joint...

scholarly journals Synthesis and electronic properties of polycyclic aromatic hydrocarbons doped with phosphorus and sulfur

2016 ◽  
Vol 45 (5) ◽  
pp. 1896-1903 ◽  
Author(s):  
W. Delaunay ◽  
R. Szűcs ◽  
S. Pascal ◽  
A. Mocanu ◽  
P.-A. Bouit ◽  
...  
Keyword(s):  
Polycyclic Aromatic Hydrocarbons ◽  
Physical Properties ◽  
Electronic Properties ◽  
Aromatic Hydrocarbons ◽  
Polyaromatic Hydrocarbons ◽  
Polycyclic Aromatic

Synthesis and physical properties of polyaromatic hydrocarbons containing phosphole and thiophene rings at the edge.

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).

Topologische Indices alternierender polycyclischer aromatischer Kohlenwasserstoffe und ihre Korrelationen mit elektronischen Eigenschaften / Topological Indices of Alternant Polycyclic Aromatic Hydrocarbons and their Correlations with Electronic Properties

1981 ◽  
Vol 36 (11) ◽  
pp. 1217-1221
Author(s):  
K.-D. Gundermann ◽  
C. Lohberger ◽  
M. Zander
Keyword(s):  
Polycyclic Aromatic Hydrocarbons ◽  
Electronic Properties ◽  
Aromatic Hydrocarbons ◽  
Topological Index ◽  
Distance Matrix ◽  
Topological Indices ◽  
Matrix Elements ◽  
Wiener Number ◽  
Polycyclic Aromatic ◽  
Aromatic Systems

The half-sum of the distance matrix elements derived from the characteristic graphs, i.e. the Wiener number of these graphs is proposed as a new topological index for alternant polycyclic aromatic hydrocarbons. It is shown by regression analysis that correlations between topological indices and electronic properties of alternant aromatic systems do only exist for those indices and properties which depend to the same degree from the size of the systems and for which the corresponding relation applies to the topology.

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