The electronic spectrum of protonated coronene in the gas phase was measured at vibrational and rotational temperatures of ∼15 K in a 22-pole ion trap. The (1) (1)A' ← X (1)A' electronic transition of this larger polycyclic aromatic hydrocarbon cation has an origin band maximum at 14 383.8 ± 0.2 cm(-1) and shows distinct vibrational structure in the (1) (1)A' state. Neither the origin nor the strongest absorptions to the blue coincide with known diffuse interstellar bands, implying that protonated coronene is not a carrier.
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J Mol Model
January 2025
Department of Chemistry, Federal Institute of Education, Science and Technology of Espírito Santo, Av. Min. Salgado Filho, Vila Velha, 29106-010, Espírito Santo, Brazil.
Context: This study presents quantum chemical analysis of 14 distinct carbon-based nanostructures (CBN), ranging from simple molecules, like benzene, to more complex structures, such as coronene, which serves as an exemplary graphene-like model. The investigation focuses on elucidating the relationships between molecular orbital (MO) energies, the energy band gaps, electron occupation numbers (eON), electronic conduction, and the compound topologies, seeking to find the one that approaches most of a graphene-like structure for in silico studies. Through detailed examination of molecular properties including chemical hardness and chemical potential, we demonstrate that the electronic exchange between orbitals is directly influenced by the structural topology of the carbon-based nanostructures, as the electron occupation numbers and the molecular orbital energies.
View Article and Find Full Text PDFOrg Lett
December 2024
Department of Chemistry, College of Sciences, Shanghai University, Shanghai 200444, China.
Several coronenes containing pyridine and azaborine units have been readily prepared and structurally confirmed by X-ray crystallographic analysis. The codoping results in interesting findings and properties such as the first observation of BN-H---N hydrogen bonds in crystals of BN-PAHs, short π-π stacking distances, lowered HOMO-LUMO levels, narrow band gap, and unique dual response to fluoride ion and proton in solution.
View Article and Find Full Text PDFPhys Chem Chem Phys
November 2024
Laboratory for Atmospheric and Space Physics, University of Colorado, Boulder, CO 80303, USA.
Infrared emission features are observed towards diverse astronomical objects in the interstellar medium (ISM). Generally, the consensus is that these IR features originate from polycyclic aromatic hydrocarbons (PAHs) and are hence named aromatic infrared bands (AIBs). More recently, it has been suggested that nitrogen substituted PAHs (PANHs) contribute to the AIBs as well and it has even been shown that nitrogen inclusion in PAHs can improve the match with the AIBs, specifically around the 6.
View Article and Find Full Text PDFPhys Chem Chem Phys
June 2024
Université Gustave Eiffel, COSYS/IMSE, 5 Bd Descartes, 77454, Champs Sur Marne, France.
Using first principles methodology, we investigate the microsolvation of protonated benzene (BzH), protonated coronene (CorH) and protonated dodecabenzocoronene (DbcH). Gas phase complexes of these small protonated polyaromatic hydrocarbons (HPAHs) with mono-, di-, and tri-hydrated water molecules are considered. Their most stable forms are presented, where we discuss their structural, energetic aromaticity and IR and UV spectral features.
View Article and Find Full Text PDFChemphyschem
August 2023
Université Gustave Eiffel, COSYS/IMSE, 5 Bd Descartes, 77454, Champs Sur Marne, France.
Interfacial interactions of protonated water clusters adsorbed at aromatic surfaces play an important role in biology, and in atmospheric, chemical and materials sciences. Here, we investigate the interaction of protonated water clusters ((H H O) (where n=1-3)) with benzene (Bz), coronene (Cor) and dodecabenzocoronene (Dbc)). To study the structure, stability and spectral features of these complexes, computations are done using DFT-PBE0(+D3) and SAPT0 methods.
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