Laboratory rotational spectroscopy of cyano substituted polycyclic aromatic hydrocarbons

McNaughton, Don; Jahn, Michaela K.; Travers, Michael J.; Wachsmuth, Dennis; Godfrey, Peter D.; Grabow, Jens‐Uwe

doi:10.1093/mnras/sty557

Cited by 29 publications

(20 citation statements)

References 28 publications

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“…The data set for the benchmark test contains small PA(N)Hs and derivatives, whose experimental data are available in the literature (ref. 18 and 39–49). They are shown in Fig.…”

Section: Methodsmentioning

confidence: 99%

Exploiting the “Lego brick” approach to predict accurate molecular structures of PAHs and PANHs

Alessandrini

Melosso

et al. 2022

Phys. Chem. Chem. Phys.

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“…The data set for the benchmark test contains small PA(N)Hs and derivatives, whose experimental data are available in the literature (ref. 18 and 39–49). They are shown in Fig.…”

Section: Methodsmentioning

confidence: 99%

Exploiting the “Lego brick” approach to predict accurate molecular structures of PAHs and PANHs

Alessandrini

Melosso

et al. 2022

Phys. Chem. Chem. Phys.

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“…The GAUSSIAN 09 (Frisch et al 2009) suite of programs was used to compute each molecule's geometry, rotational constants, quadrupole coupling constants, quartic centrifugal distortion constants and dipole moments using Density Functional Theory (DFT) with anharmonic vibrational frequency calculations. DFT has been widely utilized in rotational spectroscopy of interstellar Ncontaining PAHs to determine the molecular or spectroscopic constants (Kisiel et al 2003;McNaughton et al 2008;Pirali et al 2015;McNaughton et al 2018), as well as to compute their vibrational modes (Hudgins et al 2005;Vats et al 2022;Ricca et al 2021). The use of B3LYP functional with the 6-311+G(d,p) basis set or the correlation-consistent polarized triple valence basis set (cc-pVTZ) are found effective for studying the molecular or spectroscopic constants of CN-PAHs (McNaughton et al 2018), whereas the MP2/6-31G(d,p) combination is found better for quinoline (Kisiel et al 2003).…”

Section: Sample and Theoretical Methodsmentioning

confidence: 99%

“…PGOPHER is frequently used in astrophysical context on PANH molecules (Nesvadba et al 2020;Chitarra et al 2021). In PGOPHER, the Watson's A-reduced effective rotational Hamiltonian up to the sixth order terms were coupled with the nuclear quadrupole terms to obtain the transition frequencies and assigned rotational and hyperfine quantum numbers J KaKc and F. Because of the existence of 14 N(I = 1) nuclei, the lines in the cm region show resolved hyperfine splitting (McNaughton et al 2018). Therefore, the 14 N-nuclear quadrupole hyperfine structure is also simulated for the target molecules in the cm-wave region.…”

Section: Sample and Theoretical Methodsmentioning

confidence: 99%

Rotational spectra of interstellar N- and CN-PAHs: pyrene and coronene

Vats

Pathak

2022

Monthly Notices of the Royal Astronomical Society

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The detection of benzonitrile (C6H5CN), 1- and 2-cyano-naphthalene (C10H7CN) in the cold, dark molecular cloud TMC-1 at centimetre (cm) wavelengths has opened up prospects for the detection of other N- and CN-containing polycyclic aromatic hydrocarbons (PAHs). In this light, the pure rotational spectra of N-pyrene (C15H9N), CN-pyrene (C15H9CN), N-coronene (C23H11N) and CN-coronene (C23H11CN) are reported here for the first time. The B3LYP/6-311+G(d,p) level of theory, in the Density Functional Theory (DFT) calculations, achieves the best performance for calculating the spectroscopic parameters and simulating the rotational spectra. The large permanent dipole moment of CN-PAHs makes them the most suitable PAH species for detection in the interstellar medium. Additionally, pyrene’s smaller partition function makes CN-pyrene a prime candidate to be discovered in cold, dark molecular clouds such as the TMC-1. The present work sets a benchmark for theoretical rotational spectra of N- and CN-containing PAHs and may act as a guide for laboratory experiments and observational searches.

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“…In fact, the simplest species mentioned by both Becker et al [ 7 ] and Powner et al [ 4 ] have been already detected in the interstellar medium (ISM): cyanoacetylene [ 17 ], cyanamide [ 18 ], hydroxylamine [ 19 ], glycolaldehyde [ 20 ] and its tautomer ethenediol [ 21 ], and urea [ 22 ]. Another important piece of information is the very recent observation of ring molecules and polycyclic aromatic hydrocarbons in the ISM [ 23 , 24 , 25 , 26 ], which indicates that the chemical complexity found in astronomical objects by far exceeds the expectation and demands searches of larger and more complex COMs, also including aromatic species [ 27 , 28 ].…”

Section: Introductionmentioning

confidence: 99%

Spectroscopic Characterization of 3-Aminoisoxazole, a Prebiotic Precursor of Ribonucleotides

et al. 2022

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The processes and reactions that led to the formation of the first biomolecules on Earth play a key role in the highly debated theme of the origin of life. Whether the first chemical building blocks were generated on Earth (endogenous synthesis) or brought from space (exogenous delivery) is still unanswered. The detection of complex organic molecules in the interstellar medium provides valuable support to the latter hypothesis. To gather more insight, here we provide the astronomers with accurate rotational frequencies to guide the interstellar search of 3-aminoisoxazole, which has been recently envisaged as a key reactive species in the scenario of the so-called RNA-world hypothesis. Relying on an accurate computational characterization, we were able to register and analyze the rotational spectrum of 3-aminoisoxazole in the 6–24 GHz and 80–320 GHz frequency ranges for the first time, exploiting a Fourier-transform microwave spectrometer and a frequency-modulated millimeter/sub-millimeter spectrometer, respectively. Due to the inversion motion of the −NH2 group, two states arise, and both of them were characterized, with more than 1300 lines being assigned. Although the fit statistics were affected by an evident Coriolis interaction, we were able to produce accurate line catalogs for astronomical observations of 3-aminoisoxazole.

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Laboratory rotational spectroscopy of cyano substituted polycyclic aromatic hydrocarbons

Cited by 29 publications

References 28 publications

Exploiting the “Lego brick” approach to predict accurate molecular structures of PAHs and PANHs

Exploiting the “Lego brick” approach to predict accurate molecular structures of PAHs and PANHs

Rotational spectra of interstellar N- and CN-PAHs: pyrene and coronene

Spectroscopic Characterization of 3-Aminoisoxazole, a Prebiotic Precursor of Ribonucleotides

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