Artikel
Lizenziert
Nicht lizenziert
Erfordert eine Authentifizierung
Is 2-D Graphite an Ultimate Large Hydrocarbon? IV. Structure and Energy Spectra of Large Polycyclic Aromatic Hydrocarbons with Different Symmetry
-
Aleksandar Staykov
und
Nikolai Tyutyulkov
Veröffentlicht/Copyright:
2. Juni 2014
The structure and energy spectra of large polycyclic aromatic hydrocarbons (PAHs) with different symmetry and edge structure have been studied by quantum chemical methods. It is shown, that if the electron correlation is taken into account, the energy gap in the spectra of the one-electron excitation ΔE is different from zero as the number of π-centres of the PAHs, N, tends to infinity (N → ∞). Hydrocarbons with different edge structures but with the same symmetry have different energy gaps when N tends to infinity. Hydrocarbons with different symmetry but with the same edge structures have similar energy gap values.
Received: 2003-6-30
Published Online: 2014-6-2
Published in Print: 2003-10-1
© 1946 – 2014: Verlag der Zeitschrift für Naturforschung
Sie haben derzeit keinen Zugang zu diesem Inhalt.
Sie haben derzeit keinen Zugang zu diesem Inhalt.
Artikel in diesem Heft
- Non-Stoichiometric Monoclinic Cr5Se8 Prepared at High-Pressure and High-Temperature and the Crystal Structure Refined from Rietveld Data
- SiF-NH-Funktionelle Cyclodisilazane – Synthese und Reaktivität / SiF-NH-Functional Cyclodisilazane – Synthesis and Reactivity
- Synthesis, Electronic Spectra and Solvent-Induced Reversible Dissociation of Diphosphine(hexafluoroacetylacetonato)copper(I) Complexes
- Synthesis, Crystal Structure and Spectroscopic Properties of a Dinuclear Nickel(II) Complex Bridged by an Alkoxide and a μ-Pyrazolate Ligand
- Formation and Structural Characterization of [RuCl2(CO)2(SPh2)2], [RuCl2(CO)3(OH2)], and [Ru(OH2)6][RuCl3(CO)3]2 · 2H2O
- Is 2-D Graphite an Ultimate Large Hydrocarbon? IV. Structure and Energy Spectra of Large Polycyclic Aromatic Hydrocarbons with Different Symmetry
- Crystal Structure of Eu2PdSi3
- Darstellung und 51V-NMR-spektroskopische Untersuchungen von η5-Cyclopentadienyl-tert-butylimidovanadium(III)-Komplexen mit σ-Donator, π-Akzeptor-Liganden / Synthesis and 51V NMR Spectroscopic Studies of η5 -Cyclopentadienyl-tert-butylimidovanadium( III) Complexes with σ -Donor, π -Acceptor Ligands
- Reduktion von Isochinolin und Indol mit Cäsium in flüssigem Ammoniak / Reduction of Isoquinoline and Indole with Cesium in Liquid Ammonia
- Synthesis of trans-Configurated Spacered Nucleoside Analogues Comprising a Difluorocyclopropane Moiety
- Generation and Structural Characterization of an [(Imidazol-2-ylidene)HfCl5]-Anion/Imidazolium Cation Salt
- Synthesis and Characterization of Copper(II) and Zinc(II) Complexes Containing 1-Phenyl-3-methyl-4-benzoyl-5-pyrazolone
- Synthesis and Liquid Crystalline Properties of Novel Imides and Thioimides with Chiral Aliphatic Tails
- Note: Synthesis of the Dinuclear Halogeno-Bridged Complexes [Re2(μ-X)2(CO)6(CH3CN)2], (X = Cl, Br)
- Dawenol, a New Polyene Metabolite from the Myxobacterium
- A Novel Methylene Dithioether as a Ligand: Synthesis and Molecular Structure of a Zinc(II) Complex with N4S2 Coordination Environment
- Synthesis and Tin(IV) Coordination Chemistry of the Novel Tripod N(CH2CH2CH2SH)3
Artikel in diesem Heft
- Non-Stoichiometric Monoclinic Cr5Se8 Prepared at High-Pressure and High-Temperature and the Crystal Structure Refined from Rietveld Data
- SiF-NH-Funktionelle Cyclodisilazane – Synthese und Reaktivität / SiF-NH-Functional Cyclodisilazane – Synthesis and Reactivity
- Synthesis, Electronic Spectra and Solvent-Induced Reversible Dissociation of Diphosphine(hexafluoroacetylacetonato)copper(I) Complexes
- Synthesis, Crystal Structure and Spectroscopic Properties of a Dinuclear Nickel(II) Complex Bridged by an Alkoxide and a μ-Pyrazolate Ligand
- Formation and Structural Characterization of [RuCl2(CO)2(SPh2)2], [RuCl2(CO)3(OH2)], and [Ru(OH2)6][RuCl3(CO)3]2 · 2H2O
- Is 2-D Graphite an Ultimate Large Hydrocarbon? IV. Structure and Energy Spectra of Large Polycyclic Aromatic Hydrocarbons with Different Symmetry
- Crystal Structure of Eu2PdSi3
- Darstellung und 51V-NMR-spektroskopische Untersuchungen von η5-Cyclopentadienyl-tert-butylimidovanadium(III)-Komplexen mit σ-Donator, π-Akzeptor-Liganden / Synthesis and 51V NMR Spectroscopic Studies of η5 -Cyclopentadienyl-tert-butylimidovanadium( III) Complexes with σ -Donor, π -Acceptor Ligands
- Reduktion von Isochinolin und Indol mit Cäsium in flüssigem Ammoniak / Reduction of Isoquinoline and Indole with Cesium in Liquid Ammonia
- Synthesis of trans-Configurated Spacered Nucleoside Analogues Comprising a Difluorocyclopropane Moiety
- Generation and Structural Characterization of an [(Imidazol-2-ylidene)HfCl5]-Anion/Imidazolium Cation Salt
- Synthesis and Characterization of Copper(II) and Zinc(II) Complexes Containing 1-Phenyl-3-methyl-4-benzoyl-5-pyrazolone
- Synthesis and Liquid Crystalline Properties of Novel Imides and Thioimides with Chiral Aliphatic Tails
- Note: Synthesis of the Dinuclear Halogeno-Bridged Complexes [Re2(μ-X)2(CO)6(CH3CN)2], (X = Cl, Br)
- Dawenol, a New Polyene Metabolite from the Myxobacterium
- A Novel Methylene Dithioether as a Ligand: Synthesis and Molecular Structure of a Zinc(II) Complex with N4S2 Coordination Environment
- Synthesis and Tin(IV) Coordination Chemistry of the Novel Tripod N(CH2CH2CH2SH)3
