Photoprocessing of cationic triazacoronene: dissociation characteristics of polycyclic aromatic nitrogen heterocycles in interstellar environments

Schleier, Domenik; Kamer, Jerry; Jiao, Andy; Schneider, Grégory F.; Linnartz, Harold; Bouwman, Jordy

doi:10.1039/d4cp01387e

Phys. Chem. Chem. Phys.

2024

DOI: 10.1039/d4cp01387e

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Photoprocessing of cationic triazacoronene: dissociation characteristics of polycyclic aromatic nitrogen heterocycles in interstellar environments

Domenik Schleier,

Jerry Kamer,

Andy Jiao

et al.

Abstract: Polycyclic aromatic nitrogen heterocycles (PANHs) are present in various astronomical environments where they are subjected to intense radiation. Their photodissociation pathways give crucial insights into the cycle of matter in...

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2024

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Cited by 2 publications

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N-Carbazolyl π-Radical and Its Antiaromatic Nitrenium Ion: A Threshold Photoelectron Spectroscopic Study

Saraswat,

Portela-Gonzalez,

Mendez-Vega

et al. 2024

J. Phys. Chem. A

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Understanding the structure and properties of heterocyclic radicals and their cations is crucial for elucidating reaction mechanisms as they serve as versatile synthetic intermediates. In this work, the N-carbazolyl radical 1 was generated via pyrolysis and characterized using photoion mass-selected threshold photoelectron spectroscopy coupled with tunable vacuum-ultraviolet synchrotron radiation. The N-centered radical 1 is classified as a π-radical ( 2 B 1 ), with the unpaired electron found to be delocalized over the central five-membered ring of the carbazole. Adiabatic ionization energies corresponding to the transition from radical 1 to its singlet 1 + ( 1 A 1 ) and triplet 1 + ( 3 B 2 ) cations were determined to be 7.70 ± 0.03 and 8.14 ± 0.03 eV, respectively. The antiaromatic nitrenium ion 1 + exhibits a singlet ground state with an experimental singlet−triplet energy gap (ΔE S−T ) of −0.44 eV (10.1 kcal/mol), in very good agreement with theory. Ncentered radicals are found to have a higher ionization energy than their C-centered analogues due to stabilization of the singly occupied molecular orbital.

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N-Carbazolyl π-Radical and Its Antiaromatic Nitrenium Ion: A Threshold Photoelectron Spectroscopic Study

Saraswat,

Portela-Gonzalez,

Mendez-Vega

et al. 2024

J. Phys. Chem. A

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IR spectra of cationic 1,5,9-triazacoronene and two of its cationic derivatives

Kamer,

Schleier,

Jiao

et al. 2024

Phys. Chem. Chem. Phys.

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Photoprocessing of cationic triazacoronene: dissociation characteristics of polycyclic aromatic nitrogen heterocycles in interstellar environments

Abstract: Polycyclic aromatic nitrogen heterocycles (PANHs) are present in various astronomical environments where they are subjected to intense radiation. Their photodissociation pathways give crucial insights into the cycle of matter in...

Cited by 2 publications

References 52 publications

N-Carbazolyl π-Radical and Its Antiaromatic Nitrenium Ion: A Threshold Photoelectron Spectroscopic Study

N-Carbazolyl π-Radical and Its Antiaromatic Nitrenium Ion: A Threshold Photoelectron Spectroscopic Study

IR spectra of cationic 1,5,9-triazacoronene and two of its cationic derivatives

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