Delocalization energy retrieved from the current density tensor

2019 ◽  
Vol 21 (22) ◽  
pp. 11564-11568 ◽  
Author(s):  
Guglielmo Monaco ◽  
Riccardo Zanasi
Keyword(s):  
Polycyclic Aromatic Hydrocarbons ◽  
Current Density ◽  
Aromatic Hydrocarbons ◽  
Induced Current ◽  
Original Formulation ◽  
Density Tensor ◽  
Delocalization Energy ◽  
Polycyclic Aromatic

The anisotropy of the magnetically induced current density tensor can be computed by its original formulation, known in the literature as ACID, or by its revised definition, AACID, which takes into account the asymmetric nature of the tensor. In polycyclic aromatic hydrocarbons, the excess of the integrated value of AACID over that computed for isolated ethylenes correlate with the Hückel delocalization energy.

Correlation of Delocalization Indices and Current-Density Maps in Polycyclic Aromatic Hydrocarbons

2008 ◽  
Vol 14 (10) ◽  
pp. 3093-3099 ◽  
Author(s):  
Stijn Fias ◽  
Patrick W. Fowler ◽  
Juan Luis Delgado ◽  
Uwe Hahn ◽  
Patrick Bultinck
Keyword(s):  
Polycyclic Aromatic Hydrocarbons ◽  
Current Density ◽  
Aromatic Hydrocarbons ◽  
Density Maps ◽  
Polycyclic Aromatic

scholarly journals Polycyclic aromatic hydrocarbons removal from produced water by electrochemical process optimization

2017 ◽  
Vol 24 (3) ◽  
pp. 397-404 ◽  
Author(s):  
Asim Yaqub ◽  
Mohamed Hasnain Isa ◽  
Huma Ajab ◽  
Shamsul Rahman Kutty ◽  
Ezerie H. Ezechi
Keyword(s):  
Polycyclic Aromatic Hydrocarbons ◽  
Current Density ◽  
Aromatic Hydrocarbons ◽  
Produced Water ◽  
Batch Reactor ◽  
Electrochemical Process ◽  
Quadratic Model ◽  
Electrolysis Time ◽  
Polycyclic Aromatic ◽  
Response Surface Modelling

Abstract Produced water is actually the wastewater separated from petroleum crude oil. Electrochemical-oxidation experiments was conducted for degradation of 16 priority polycyclic aromatic hydrocarbons (PAHs) using DSA type Ti/IrO2 anode. Laboratory scale batch reactor was used for degradation studies. To get the maximum PAHs removal electrochemical process optimized on three independent variable current density, pH and electrolysis time. The response surface modelling (RSM) based on a Box-Behnken design was applied to get appropriate experimental design. X1, X2 and X3 are the coded factors of independent variables such as the current density, pH and electrolysis time, respectively. Maximum removal was 95.29% at optimized conditions such as current density of 9 mA/cm2, pH 3 and electrolysis time 3.7 h. Quadratic model was suggested best fit model. The results of the Analysis of Variances (ANOVA) for PAHs demonstrated that the model was highly significant.

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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