Theoretical microwave spectra of interstellar nitrogen-containing PAHs

Abstract

The recent discovery of naphthalene (C10H8) 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. © 2023 The Royal Society of Chemistry.