Isabel Peña

The combined use of laboratory rotational spectroscopy and radio astronomical observations remains the most effective approach for identifying molecules in the interstellar medium (ISM). Following the recent detections of several polycyclic aromatic hydrocarbons (PAHs) and their cyano derivatives in the dense Taurus Molecular Cloud (TMC-1), it is reasonable to extend such searches to other PAHs within the same source. In this work, we report a rotational spectroscopy study of commercially available fluoranthene (FA) and its synthesized cyano derivative, 3-cyanofluoranthene (3-CNFA), using chirped-pulse Fourier-transform microwave spectroscopy. The analysis of the rotational spectra, supported by quantum chemical calculations, yielded molecular parameters for the parent species of both FA and 3-CNFA molecules. The experimental data of 3-CNFA were later used for its astronomical search in TMC-1 with the QUIJOTE line survey but proved unsuccessful. Despite the nondetection of 3-CNFA in this source, the upper limit to its abundance was established. The experimental data will support future astronomical searches in the ISM.

The recent interstellar detection of individual polycyclic aromatic hydrocarbons (PAHs) in the Taurus Molecular Cloud (TMC-1) brings with it interest in related species that could be present in this astronomical environment. The interstellar PAHs detected in TMC-1 consist of a few pure PAHs while the majority that have been detected are their cyano-derivative counterparts due to their larger dipole moment components. Bowl-shaped PAHs, such as sumanene (C$_{21}$H$_{12}$), represent another important target for radio astronomy as they are very polar species, in spite of their high symmetry, increasing their chances of detection. Here, we present the laboratory rotational spectroscopic study of the PAH sumanene, characterized in the gas-phase using a chirped-pulse Fourier-transform microwave spectrometer operating between 2 and 8 GHz. Accurate spectroscopic parameters are derived from the spectral analysis and compared to those obtained for corannulene. These parameters have been employed to achieve reliable frequency predictions for their astronomical search in TMC-1. We do not detect either sumanene or corannulene in our QUIJOTE line survey of TMC-1 but upper limits to their abundance in this source are derived.

We explored the conformational landscape of N-acetyl-alpha-d-glucosamine (alpha-GlcNAc), a fundamental chemical scaffold in glycobiology. Solid samples were vaporized by laser ablation, expanded in a supersonic jet, and characterized by broadband chirped pulse Fourier transform microwave spectroscopy. In the isolation conditions of the jet, three different structures of GlcNAc have been discovered. These are conclusively identified by comparing the experimental values of the rotational constants with those predicted by theoretical calculations. The conformational preferences are controlled by intramolecular hydrogen bond networks formed between the polar groups in the acetamido group and the hydroxyl groups and dominated in all cases by a strong OHO & boxH;C interaction. We reported an exception to the gauche effect due to the enhanced stability observed for the Tg(+) conformer. All the structures present the same disposition of the acetamido group, which explains the highly selective binding of N-acetylglucosamine with different amino acid residues. Thus, the comprehensive structural data provided here shall help to shed some light on the biological role of this relevant amino sugar.

The recent interstellar detection of cyanonaphthalenes brings interest in related aromatic molecular species that could be present in similar astronomical environments. In this context, ethynyl derivatives of naphthalene are promising candidates to be observed in the Taurus Molecular Cloud (TMC-1), where cyanonaphthalenes together with cyano- and ethynyl-derivatives of cyclopentadiene and benzene have been detected. To enable the interstellar searches for ethynyl derivatives of naphthalene, their pure rotational spectra need to be investigated in the laboratory. We have observed for the first time the rotational spectra of 1- and 2-ethynylnaphthalene species using a broad-band Fourier-transform microwave spectrometer operating in the 2–8 GHz frequency region. Accurate spectroscopic parameters are derived from the analysis of the experimental spectra, allowing for reliable predictions for astronomical searches. Our searches in TMC-1 for both isomers provide upper limits for the abundances of these species.

The recent interstellar detection of cyanonaphthalenes bring interest in related aromatic molecular species that could be present in similar astronomical environments. In this context, ethynyl derivatives of naphthalene are promising candidates to be observed in the Taurus Molecular Cloud (TMC-1), where cyanonaphthalenes together with cyano- and ethynyl- derivatives of cyclopentadiene and benzene have been detected. To enable the interstellar searches for ethynyl derivatives of naphthalene, their pure rotational spectra need to be investigated in the laboratory. We have observed for the first time the rotational spectra of 1- and 2-ethynylnaphthalene species using a broadband Fourier-transform microwave spectrometer operating in the 2-8 GHz frequency region. Accurate spectroscopic parameters are derived from the analysis of the experimental spectra, allowing for reliable predictions for astronomical searches. Our searches in TMC-1 for both isomers provide upper limits for the abundances of these species.