Charge State Influence on Stability and Isomerism in Dehydrogenated PAHs: Insights from Anthracene, Acridine, and Phenazine.

IF 2.3 3区 化学 Q3 CHEMISTRY, PHYSICAL
Khaldia Zghida, Farouk Hamza Reguig, Manuel Alcamí, Al Mokhtar Lamsabhi
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引用次数: 0

Abstract

In this study, we systematically explored the stability and isomerism of neutral and dehydrogenated polycyclic aromatic hydrocarbons (PAHs) in various charge states, focusing on anthracene, acridine, and phenazine. Our findings highlight key aspects that deepen the understanding of these molecules' reactivity and stability, relevant in both laboratory and astrophysical contexts. Structural symmetry and the presence of nitrogen atoms significantly impact PAH stability and reactivity. The optimal site for the first dehydrogenation varies with charge state, with notable differences in stability observed across different positions and charge states. For the loss of two hydrogens, there is a clear competition between low and high spin states, influenced by the positions of the hydrogens lost. Infrared spectral analysis reveals characteristic frequencies of conjugated Csp2-Csp2 bonds and variations across different charge states. The elimination of H2 typically occurs at adjacent carbons, forming bonds similar to triple bonds. Reaction networks for anthracene, acridine, and phenazine indicate preferred pathways for hydrogen loss, driven by the need to minimize charge repulsion and maintain aromaticity. Adjacent hydrogen loss is predominant in neutral and singly charged states, shifting to non-adjacent loss in higher charge states.

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来源期刊
Chemphyschem
Chemphyschem 化学-物理:原子、分子和化学物理
CiteScore
4.60
自引率
3.40%
发文量
425
审稿时长
1.1 months
期刊介绍: ChemPhysChem is one of the leading chemistry/physics interdisciplinary journals (ISI Impact Factor 2018: 3.077) for physical chemistry and chemical physics. It is published on behalf of Chemistry Europe, an association of 16 European chemical societies. ChemPhysChem is an international source for important primary and critical secondary information across the whole field of physical chemistry and chemical physics. It integrates this wide and flourishing field ranging from Solid State and Soft-Matter Research, Electro- and Photochemistry, Femtochemistry and Nanotechnology, Complex Systems, Single-Molecule Research, Clusters and Colloids, Catalysis and Surface Science, Biophysics and Physical Biochemistry, Atmospheric and Environmental Chemistry, and many more topics. ChemPhysChem is peer-reviewed.
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