ChemInform Abstract: Heats of Formation of Polyhex Polycyclic Aromatic Hydrocarbons from Their Adjacency Matrices

ChemInform ◽  
2010 ◽  
Vol 27 (4) ◽  
pp. no-no
Author(s):  
G. G. CASH
Keyword(s):  
Polycyclic Aromatic Hydrocarbons ◽  
Aromatic Hydrocarbons ◽  
Heats Of Formation ◽  
Adjacency Matrices ◽  
Polycyclic Aromatic

Gas-phase Thermochemistry of Polycyclic Aromatic Hydrocarbons: An Approach Integrating Quantum Chemistry Composite Scheme and Reaction Generator

2021 ◽  
Author(s):  
Irina Minenkova ◽  
Arseniy Otlyotov ◽  
Luigi Cavallo ◽  
Yury Minenkov
Keyword(s):  
Polycyclic Aromatic Hydrocarbons ◽  
Quantum Chemistry ◽  
Gas Phase ◽  
Aromatic Hydrocarbons ◽  
Automatic Generation ◽  
Heats Of Formation ◽  
Polycyclic Aromatic

We introduce a protocol aimed at reducing the dependence of predicted gas-phase heats of formation of polycyclic aromatic hydrocarbons (PAH) via the reaction-based Feller-Peterson-Dixon approach. Automatic generation of a dataset...

Hydrogenated polycyclic aromatic hydrocarbons: isomerism and aromaticity

2020 ◽  
Vol 22 (38) ◽  
pp. 21968-21976
Author(s):  
Paula Pla ◽  
Yang Wang ◽  
Fernando Martín ◽  
Manuel Alcamí
Keyword(s):  
Polycyclic Aromatic Hydrocarbons ◽  
Simple Model ◽  
Aromatic Hydrocarbons ◽  
Relative Stability ◽  
Model Based ◽  
Adjacency Matrices ◽  
Polycyclic Aromatic ◽  
The Stability

A simple model based on adjacency matrices is introduced to study the stability of hydrogenated polycyclic aromatic hydrocarbons. Aromaticity governs their relative stability having the most stable isomers the higher number of non-hydrogenated rings.

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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