The Quantum Research on the Nucleophilic Reaction Activity of Polycyclic Aromatic Hydrocarbons

2014 ◽  
Vol 881-883 ◽  
pp. 173-176
Author(s):  
Jin Ling Zhao ◽  
Qing Zhen Han ◽  
Zhao Tan Jiang ◽  
Hao Wen
Keyword(s):  
Polycyclic Aromatic Hydrocarbons ◽  
Aromatic Hydrocarbons ◽  
Bond Orders ◽  
Nucleophilic Reaction ◽  
Hartree Fock ◽  
Reactive Carbon ◽  
Benzene Rings ◽  
Polycyclic Aromatic

Using the Hartree Fock (RHF) method, we study the most reactive carbon atoms in the polycyclic aromatic hydrocarbons (PAHs). In order to identify the most reactive carbon atoms, the Mulliken charges and the Mayers bond orders were calculated as the criterion. The results demonstrate that the most reactive carbon atoms appear at the locations of the outer C in the inner benzene rings for cata-condensed PAHs, while for peri-condensed PAHs they are the outer C in the outer benzene rings。

Bowl-to-bowl inversion of sumanene derivatives

2012 ◽  
Vol 84 (4) ◽  
pp. 1089-1100 ◽  
Author(s):  
Toru Amaya ◽  
Toshikazu Hirao
Keyword(s):  
Density Functional Theory ◽  
Polycyclic Aromatic Hydrocarbons ◽  
Aromatic Hydrocarbons ◽  
Density Functional ◽  
Dft Calculation ◽  
Functional Theory ◽  
Ongoing Research ◽  
Benzene Rings ◽  
Polycyclic Aromatic ◽  
Anion Species

Bowl-to-bowl inversion is one of the characteristic behaviors for some flexible open-end molecular bowls consisting of polycyclic aromatic hydrocarbons with benzene rings fused by imbedded five-membered rings (π bowls). This intriguing dynamics was studied with sumanene, which is the smallest C3v symmetric fragment of fullerenes. In this article, our ongoing research on the bowl-to-bowl inversion of sumanene, its benzylic anion species, hexasubstituted derivatives, mononaphthosumanene, and [CpRu(η6-sumenene)]+ complex is summarized. Estimation based on density functional theory (DFT) calculation is also described.

ON THE CALCULATION OF THE OPTICAL AND REACTIVE PROPERTIES OF THE POLYCYCLIC AROMATIC HYDROCARBONS (PAHS), BY USING THE FROZEN SPIN MOLECULAR ORBITAL (SMO) HARTREE-FOCK (HF) APPROACH

2010 ◽  
Vol 24 (30) ◽  
pp. 5833-5846 ◽  
Author(s):  
J. R. ALVAREZ-COLLADO
Keyword(s):  
Polycyclic Aromatic Hydrocarbons ◽  
Molecular Orbital ◽  
Aromatic Hydrocarbons ◽  
Chemical Compounds ◽  
Hartree Fock ◽  
Polycyclic Aromatic ◽  
Semi Empirical ◽  
Reactive Properties ◽  
Medical Interest ◽  
High Computational Efficiency

The polycyclic aromatic hydrocarbons (PAHs) are chemical compounds of obvious technical and medical interest. In the present work, we analyze the optical and reactive properties of several small (6–50 Carbon atoms) and large (100–5000 Carbon atoms) irregular PAHs. These properties have been calculated by using the (Frozen) spin molecular orbital (SMO) Hartree-Fock (HF) approach, referred to as FHF, because of its high computational efficiency. There is a reasonable agreement of our results with those previously obtained by other authors. The FHF approach is (about 1000 times) faster than the conventional semi-empirical methods, and only requires the chemical formula of the PAH as input.

scholarly journals High-pressure elastic properties of polycyclic aromatic hydrocarbons obtained by first-principles calculations

2019 ◽  
Vol 64 (5) ◽  
pp. 460-470
Author(s):  
K. D. Litasov ◽  
T. M. Inerbaev ◽  
F. U. Abuova ◽  
A. D. Chanyshev ◽  
A. K. Dauletbekova ◽  
...  
Keyword(s):  
Crystal Structure ◽  
High Pressure ◽  
Polycyclic Aromatic Hydrocarbons ◽  
Aromatic Hydrocarbons ◽  
First Principles ◽  
Density Functional ◽  
Pressure Derivative ◽  
Benzene Rings ◽  
Polycyclic Aromatic ◽  
Intermolecular Distances

Crystal structure and compressibility parameters of benzene and a number of polycyclic aromatic hydrocarbons (PAHs) were calculated by first-principles methods of the density functional theory with a gradient approximation of the exchange-correlation potential in the form of PBE, taking into account the van der Waals interactions optPBE-vdW in a pressure interval of 0–20 GPa. A comparison with the experimental data for benzene, naphthalene, tetracene, and pentacene shows a high accuracy of the calculations. All studied materials have a close compressibility with the bulk modulus from 8 to 12 GPa and its pressure derivative 6.9–7.5, which consistent with a decrease in the intermolecular distances and a weak deformation of the molecules and benzene rings themselves. There is a weak dependence of the compressibility on the number of atoms (benzene rings) in the molecule or on the type of crystal structure (most PAHs have a space group P 21/a). Compounds with a large number of benzene rings, as well as a denser ring structure – cyclic (pyrene, coronene) have lower compressibility with respect to less dense PAHs (tetracene, hexacene). Some PAHs, benzene, phenanthrene, pyrene and coronene, have high-pressure modifications, but a correct description of their structures, which allows to obtain elastic modules, has not yet been made. The obtained data on PAH compressibility can be used in the development of high-temperature equations of state and calculation of the equilibrium composition of the liquid and solid components of the C-O-H system.

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>

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