scholarly journals Thermodynamic and Theoretical Study of the Preparation of New Buckyballs from Corannulene, Coronene, and Circulene

2013 ◽  
Vol 2013 ◽  
pp. 1-8 ◽  
Author(s):  
Hasan R. Obayes ◽  
Ghadah H. Alwan ◽  
Ahmed A. Al-Amiery ◽  
Abdul Amir H. Kadhum ◽  
Abu Bakar Mohamad
Keyword(s):  
Aromatic Compounds ◽  
Density Functional ◽  
Theoretical Study ◽  
Energy Levels ◽  
Polycyclic Aromatic Compounds ◽  
Functional Theory ◽  
Gap Energy ◽  
Hydrogen Molecules ◽  
Polycyclic Aromatic ◽  
Molecular Dimensions

We applied density functional theory (DFT) to study three polycyclic aromatic compounds (PAHs), corannulene, coronene, and circulene, for the preparation of twelve new buckyballs with molecular dimensions of less than a nanometer. The results showed that the corannulene molecule is bowl-shaped, the coronene molecule is planar, and the circulene molecule has a unique saddle-shaped structure. Cyclic polymerization of the three molecules can be used to prepare new buckyballs, and this process produces hydrogen molecules. The most symmetric buckyball is also the most stable based on the values of the HOMO energy levels and has the most efficient gap energy, making it potentially useful for solar cell applications.

scholarly journals Charge Transfer Complexes of 1,3,6-Trinitro-9,10-phenanthrenequinone with Polycyclic Aromatic Compounds

Molecules ◽  
2021 ◽  
Vol 26 (21) ◽  
pp. 6391
Author(s):  
Roman Linko ◽  
Michael Ryabov ◽  
Pavel Strashnov ◽  
Pavel Dorovatovskii ◽  
Victor Khrustalev ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Density Functional ◽  
Energy Levels ◽  
Orbital Energy ◽  
Charge Transfer Complexes ◽  
X Ray Diffraction ◽  
Functional Theory ◽  
Donor And Acceptor ◽  
Polycyclic Aromatic ◽  
And Control

Understanding the interactions of organic donor and acceptor molecules in binary associates is crucial for design and control of their functions. Herein, we carried out a theoretical study on the properties of charge transfer complexes of 1,3,6-trinitro-9,10-phenanthrenequinone (PQ) with 23 aromatic π-electron donors. Density functional theory (DFT) was employed to obtain geometries, frontier orbital energy levels and amounts of charge transfer in the ground and first excited states. For the most effective donors, namely, dibenzotetrathiafulvalene, pentacene, tetrathiafulvalene, 5,10-dimethylphenazine, and tetramethyl-p-phenylenediamine, the amount of charge transfer in the ground state was shown to be 0.134−0.240 e−. Further, a novel charge transfer complex of PQ with anthracene was isolated in crystalline form and its molecular and crystal structure elucidated by single-crystal synchrotron X-ray diffraction.

Theoretical study of the interaction between molecular hydrogen and [MC60]+ complexes

RSC Advances ◽  
2016 ◽  
Vol 6 (33) ◽  
pp. 27447-27451 ◽  
Author(s):  
Maitreyi Robledo ◽  
Sergio Díaz-Tendero ◽  
Fernando Martín ◽  
Manuel Alcamí
Keyword(s):  
Density Functional Theory ◽  
Molecular Hydrogen ◽  
Density Functional ◽  
Theoretical Study ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Hydrogen Molecules ◽  
Positively Charged

In this work we present a density functional theory study of the interaction between a positively charged exohedral metallofullerene and several hydrogen molecules.

Synthesis and optical and electrochemical properties of polycyclic aromatic compounds with S,S-dioxide benzothiophene fused seven rings

2015 ◽  
Vol 39 (8) ◽  
pp. 6513-6521 ◽  
Author(s):  
Yong Yang ◽  
Junfei Liang ◽  
Liwen Hu ◽  
Bin Zhang ◽  
Wei Yang
Keyword(s):  
Thermal Stability ◽  
Quantum Yield ◽  
Electrochemical Properties ◽  
Aromatic Compounds ◽  
Energy Levels ◽  
High Thermal Stability ◽  
Polycyclic Aromatic Compounds ◽  
Homo Energy ◽  
Photoluminescence Quantum Yield ◽  
Polycyclic Aromatic

Two linearly fused polycyclic aromatic compounds (CzBTO and FBTO) containing the S,S-dioxide benzothiophene unit showed high thermal stability and deep HOMO energy levels. FBTO gave a high photoluminescence quantum yield of 77%.

scholarly journals Theoretical Study of Oxygen Atom Adsorption on A Polycyclic Aromatic Hydrocarbon Using Density-Functional Theory

2021 ◽  
Vol 21 (5) ◽  
pp. 1072
Author(s):  
Mokhammad Fajar Pradipta ◽  
Harno Dwi Pranowo ◽  
Viny Alfiyah ◽  
Aulia Sukma Hutama
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Theoretical Study ◽  
Singlet State ◽  
Energy Profile ◽  
Bridge Site ◽  
Functional Theory ◽  
Energy Profiles ◽  
Polycyclic Aromatic ◽  
Plausible Mechanism

Potential energy curves (PECs) and energy profiles of atomic O attack on coronene as a model for graphene/graphitic surface and interstellar reaction surface have been computed at the unrestricted B3LYP/cc-pVDZ level of theory to elaborate on atomic O attack mechanism and chemisorption on coronene. The PECs were generated by scanning the O atom distance to the closest carbon atom on "top" and "bridge" positions in the coronene, while fully relaxed geometries in the triplet state were investigated to gain the energy profile. We found that the most favorable geometry as the final product was the chemically bound O on the "bridge" site in the singlet state with an interaction energy of –29.2 kcal/mol. We recommended a plausible mechanism of atomic O attack and chemisorption reaction on coronene or generally graphitic surface starting from the non-interacting O atom and coronene systems into the chemically bound O atom on coronene.

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