Theoretical microwave spectra of interstellar nitrogen-containing PAHs

The recent discovery of naphthalene (C 10 H 8 ) in cyano-substituted polycyclic aromatic hydrocarbon (CN-PAH) form in the Taurus molecular cloud (TMC-1) has sparked curiosity regarding the search for other nitrogen-containing naphthalenes in similar interstellar environments. In this light, naphthal...

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Bibliographic Details
Published in:Physical chemistry chemical physics : PCCP 2023-07, Vol.25 (28), p.1966-1972
Main Authors: Vats, Akant, Srivastav, Satyam, Pandey, Anshika, Pathak, Amit
Format: Article
Language:English
Subjects:
Atomic structure
Density functional theory
Interstellar
Mathematical analysis
Microwave spectra
Molecular clouds
Naphthalene
Nitrogen
Polycyclic aromatic hydrocarbons
Rotational spectra
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Summary:The recent discovery of naphthalene (C 10 H 8 ) in cyano-substituted polycyclic aromatic hydrocarbon (CN-PAH) form in the Taurus molecular cloud (TMC-1) has sparked curiosity regarding the search for other nitrogen-containing naphthalenes in similar interstellar environments. In this light, naphthalenes having N atoms in the structure are promising candidates to be searched for in cold, dark molecular clouds such as TMC-1. Since obtaining data on such samples in the laboratory is complicated, the present work reports theoretical microwave spectra of naphthalene in all N-substituted forms. Density functional theory (DFT) calculations are employed to calculate the spectroscopic constants and simulate the rotational spectra with hyperfine splitting. For cold temperature regions such as TMC-1 (about 5 K), the considered N-naphthalene species show the strongest transition around centimetre wavelengths, a typical range for PAH-related species in dark molecular clouds. Accurate rotational data provided here may act as a guide for laboratory experiments and astronomical searches. Rotational spectra of endo N-, and NH-naphthalene (C 10 H 8 ) at 5, 100 and 300 K temperatures.
ISSN:1463-9076
1463-9084
DOI:10.1039/d3cp02722h