Impact of polycyclic aromatic hydrocarbons and heteroatomic bridges (N, S, and O) on optoelectronic properties of 1,3,5‐triazine derivatives: A computational insight

2020 ◽  
Vol 34 (1) ◽  
Author(s):  
Vidya V.M. ◽  
Prabhakar Chetti
Keyword(s):  
Polycyclic Aromatic Hydrocarbons ◽  
Aromatic Hydrocarbons ◽  
Optoelectronic Properties ◽  
Triazine Derivatives ◽  
Polycyclic Aromatic

scholarly journals Optoelectronic Properties of Polycyclic Aromatic Hydrocarbons of Various Sizes and Shapes: A DFT Study

2020 ◽  
Author(s):  
Ramachandran Rakhi ◽  
Cherumuttathu H Suresh
Keyword(s):  
Polycyclic Aromatic Hydrocarbons ◽  
Aromatic Hydrocarbons ◽  
Density Functional ◽  
Optoelectronic Properties ◽  
Frontier Molecular Orbital ◽  
Functional Theory ◽  
Practical Applications ◽  
Td Dft ◽  
Polycyclic Aromatic ◽  
Electron Withdrawing Group

Polycyclic aromatic hydrocarbons (PAHs) can be considered as graphene nanoflakes in which the edges are hydrogenated. Zigzag and armchair-edged PAHs possessing circular, parallelogram, rectangular and triangular shapes have been studied using M06L/6-31+G(d) level of density functional theory (DFT). Molecular electrostatic potential (MESP) analysis of the PAHs is done to characterize their electron distribution while the time-dependent DFT (TD-DFT) analysis was used for the absorption spectral analysis. MESP analysis clearly showed Clar’s sextet like electronic arrangement in armchair-edged systems whereas zigzag-edged ones showed significant electron localization towards the edges. TD-DFT analysis casts light upon the absorption features of these systems, which followed a linear trends in absorption maximum (lmax) for most of the armchair-edged systems with respect to the number of π-electrons. MESP analysis on the electron rich and electron deficient features of PAH systems led to the design of donor-spacer-acceptor type PAH-π-PAH systems (D-π-A systems) wherein a conjugated diene moiety functions as the π-spacer. Though these systems behaved weakly as D-π-A systems, with the introduction of electron donating functional group NMe2 on one PAH and electron withdrawing group COOH on the other led to the formation of strong D-π-A systems.  The MESP features, frontier molecular orbital (FMO) distribution, and absorption spectral features supported their strong D-π-A character. Among the different shapes studied, the rectangular PAH moiety showed the most efficient tuning of HOMO-LUMO gap. The optical and electronic data of PAH, PAH-π-PAH and functionalized PAH-π-PAH systems shed light upon possible tuning of their optoelectronic properties for practical applications.

Imides modified benzopicenes: synthesis, solid structure and optoelectronic properties

2014 ◽  
Vol 12 (44) ◽  
pp. 8902-8910 ◽  
Author(s):  
Di Wu ◽  
Haojie Ge ◽  
Zhao Chen ◽  
Jinhua Liang ◽  
Jie Huang ◽  
...  
Keyword(s):  
Polycyclic Aromatic Hydrocarbons ◽  
Aromatic Hydrocarbons ◽  
Optoelectronic Properties ◽  
Optoelectronic Materials ◽  
Solid Structure ◽  
Polycyclic Aromatic

Imide-modified polycyclic aromatic hydrocarbons can be widely applied in the field of optoelectronic materials.

Nitrogen-doped star-shaped polycyclic aromatic hydrocarbons based on fused triazatruxenes: synthesis and optoelectronic properties

2017 ◽  
Vol 41 (22) ◽  
pp. 13619-13624 ◽  
Author(s):  
Cheng-Fang Liu ◽  
Cheng Cheng ◽  
Yi Jiang ◽  
Wen-Yong Lai ◽  
Wei Huang
Keyword(s):  
Polycyclic Aromatic Hydrocarbons ◽  
Aromatic Hydrocarbons ◽  
Optoelectronic Properties ◽  
Nitrogen Doped ◽  
Polycyclic Aromatic

A novel series of nitrogen-doped star-shaped polycyclic aromatic hydrocarbons based on naphthalenes-fused triazatruxenes with fine-tunable optoelectronic properties have been developed.

Polycyclic Aromatic Hydrocarbons Obtained by Lateral Core Extension of Mesogenic Perylenes: Absorption and Optoelectronic Properties

2014 ◽  
Vol 20 (38) ◽  
pp. 12026-12031 ◽  
Author(s):  
Joachim Vollbrecht ◽  
Harald Bock ◽  
Christian Wiebeler ◽  
Stefan Schumacher ◽  
Heinz Kitzerow
Keyword(s):  
Polycyclic Aromatic Hydrocarbons ◽  
Aromatic Hydrocarbons ◽  
Optoelectronic Properties ◽  
Polycyclic Aromatic

scholarly journals O-Annulation to Polycyclic Aromatic Hydrocarbons: A Tale of Optoelectronic Properties from Five- to Seven-Membered Rings

2020 ◽  
Vol 22 (11) ◽  
pp. 4283-4288 ◽  
Author(s):  
Luka Đorđević ◽  
Domenico Milano ◽  
Nicola Demitri ◽  
Davide Bonifazi
Keyword(s):  
Polycyclic Aromatic Hydrocarbons ◽  
Aromatic Hydrocarbons ◽  
Optoelectronic Properties ◽  
Polycyclic Aromatic

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

Degradation of polycyclic aromatic hydrocarbons in soil

2014 ◽  
Author(s):  
N.C. Viecelli ◽  
E.R. Lovatel ◽  
E.M. Cardoso ◽  
I.N. Filho
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>

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