The phototoxicity of polycyclic aromatic hydrocarbons: a theoretical study of excited states and correlation to experiment

2002 ◽  
Vol 26 (4) ◽  
pp. 371-377 ◽  
Author(s):  
Leon D. Betowski ◽  
Mark Enlow ◽  
Lee Riddick
Keyword(s):  
Polycyclic Aromatic Hydrocarbons ◽  
Excited States ◽  
Aromatic Hydrocarbons ◽  
Theoretical Study ◽  
Polycyclic Aromatic

scholarly journals Exploitation of Baird Aromaticity and Clar’s Rule for Tuning the Triplet Energies of Polycyclic Aromatic Hydrocarbons

Chemistry ◽  
2021 ◽  
Vol 3 (2) ◽  
pp. 532-549
Author(s):  
Felix Plasser
Keyword(s):  
Polycyclic Aromatic Hydrocarbons ◽  
Excited States ◽  
Aromatic Hydrocarbons ◽  
Density Functional ◽  
Materials Science ◽  
Chemical Shifts ◽  
Qualitative Description ◽  
Triplet States ◽  
Excitation Energies ◽  
Polycyclic Aromatic

Polycyclic aromatic hydrocarbons (PAH) are a prominent substance class with a variety of applications in molecular materials science. Their electronic properties crucially depend on the bond topology in ways that are often highly non-intuitive. Here, we study, using density functional theory, the triplet states of four biphenylene-derived PAHs finding dramatically different triplet excitation energies for closely related isomeric structures. These differences are rationalised using a qualitative description of Clar sextets and Baird quartets, quantified in terms of nucleus independent chemical shifts, and represented graphically through a recently developed method for visualising chemical shielding tensors (VIST). The results are further interpreted in terms of a 2D rigid rotor model of aromaticity and through an analysis of the natural transition orbitals involved in the triplet excited states showing good consistency between the different viewpoints. We believe that this work constitutes an important step in consolidating these varying viewpoints of electronically excited states.

scholarly journals Exploitation of Baird Aromaticity and Clar's Rule for Tuning the Triplet Energies of Polycyclic Aromatic Hydrocarbons

2021 ◽  
Author(s):  
Felix Plasser
Keyword(s):  
Polycyclic Aromatic Hydrocarbons ◽  
Excited States ◽  
Aromatic Hydrocarbons ◽  
Density Functional ◽  
Materials Science ◽  
Chemical Shifts ◽  
Qualitative Description ◽  
Triplet States ◽  
Excitation Energies ◽  
Polycyclic Aromatic

Polycyclic aromatic hydrocarbons (PAH) are a prominent substance class with a variety of applications in molecular materials science. Their electronic properties crucially depend on the bond topology in ways that are often highly non-intuitive. Here, we study, using density functional theory, the triplet states of four PAHs based on the biphenylene motif finding dramatically different triplet excitation energies for closely related isomeric structures. These differences are rationalised using a qualitative description of Clar sextets and Baird quartets, quantified in terms of nucleus independent chemical shifts, and represented graphically through a recently developed method for visualising chemical shielding tensors (VIST). These results are further interpreted in terms of a 2D rigid rotor model of aromaticity and through an analysis of the natural transition orbitals involved in the triplet excited states showing good consistency between the different viewpoints. We believe that this work constitutes an important step in consolidating these varying viewpoints of electronically excited states.

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).

Electronically excited states of PANH anions

2015 ◽  
Vol 17 (22) ◽  
pp. 14761-14772 ◽  
Author(s):  
Mallory L. Theis ◽  
Alessandra Candian ◽  
Alexander G. G. M. Tielens ◽  
Timothy J. Lee ◽  
Ryan C. Fortenberry
Keyword(s):  
Polycyclic Aromatic Hydrocarbons ◽  
Excited States ◽  
Aromatic Hydrocarbons ◽  
Electronically Excited States ◽  
Electronically Excited ◽  
Polycyclic Aromatic ◽  
Derivatives Of

The singly deprotonated anion derivatives of nitrogenated polycyclic aromatic hydrocarbons are shown likely to possess dipole-bound and even valence excited states for the larger systems.

Border Reactivity of Polycyclic Aromatic Hydrocarbons and Soot Platelets Toward Ozone. A Theoretical Study

2011 ◽  
Vol 115 (4) ◽  
pp. 470-481 ◽  
Author(s):  
Anna Giordana ◽  
Andrea Maranzana ◽  
Giovanni Ghigo ◽  
Mauro Causà ◽  
Glauco Tonachini
Keyword(s):  
Polycyclic Aromatic Hydrocarbons ◽  
Aromatic Hydrocarbons ◽  
Theoretical Study ◽  
Polycyclic Aromatic
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