A Potential New Dimension of Astrophysical Aromatic Functionalization: Phosphaethynyl (CP) Derivatives
Abstract
Quantum chemical computations outline a thermodynamically viable, low-temperature, gas-phase formation pathway for phosphaethynyl cyclopropenylidene (c-C3HCP), resulting from cyclopropenylidene (c-C3H2) and the phosphaethynyl (CP) radical. Given the detections of both c-C3H2 and the CP radical toward circumstellar shells along with the provided reaction pathway, c-C3HCP is a potentially present astro-molecule which could be searched for in phosphorus rich environments. The reaction of CP and benzene (C6H6) to produce phosphaethynyl benzene (C6H5CP) is also explored. A marginally emerged, but tentative, transition state is identified for this reaction using certain quantum chemical approaches but not others. Consequently, the formation of CP-substituted benzoid polycyclic aromatic hydrocarbons (PAHs) in astrophysical environments from CP + PAH reactions is possible but currently uncertain. Additionally, explicitly correlated coupled cluster quartic force field and second-order vibrational perturbation theory rovibrational analysis of the vibrational frequencies and rotational constants of c-C3HCP are provided, as well as density functional theory predictions of the same for CP-benzene (C6H5CP) and both isomers of CP-naphthalene (C10H7CP). Our results suggest that IR searches for these molecules would likely be unsuccessful due to the low intensities and coincidence with PAH features, but their large dipole moments could make them feasible to detect with radio astronomy. The barrierless formation of c-C3HCP and possibly barrierless synthesis of C6H5CP stand as examples for future investigations of other CP-substituted aromatic molecules, marking the potential beginning of a new frontier of astronomical aromatic functionalization.
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BibTeX
@misc{willis2026potential,
title = {{A Potential New Dimension of Astrophysical Aromatic Functionalization: Phosphaethynyl (CP) Derivatives}},
author = {Reace H. J. Willis and Vincent J. Esposito and Thomas H. Speak and Ilsa R. Cooke and Ryan C. Fortenberry},
howpublished = {arXiv},
year = {2026},
month = oct,
doi = {10.48550/arxiv.2610.30509},
eprint = {2610.30509},
archivePrefix = {arXiv},
url = {https://arxiv.org/abs/2610.30509},
note = {CC BY 4.0},
}
RIS
TY - UNPB
TI - A Potential New Dimension of Astrophysical Aromatic Functionalization: Phosphaethynyl (CP) Derivatives
AU - Reace H. J. Willis
AU - Vincent J. Esposito
AU - Thomas H. Speak
AU - Ilsa R. Cooke
AU - Ryan C. Fortenberry
PY - 2026
DA - 2026/10/21
PB - arXiv
DO - 10.48550/arxiv.2610.30509
UR - https://arxiv.org/abs/2610.30509
AB - Quantum chemical computations outline a thermodynamically viable, low-temperature, gas-phase formation pathway for phosphaethynyl cyclopropenylidene (c-C_3HCP), resulting from cyclopropenylidene (c-C_3H_2) and the phosphaethynyl (CP) radical. Given the detections of both c-C_3H_2 and the CP radical toward circumstellar shells along with the provided reaction pathway, c-C_3HCP is a potentially present astro-molecule which could be searched for in phosphorus rich environments. The reaction of CP and benzene (C_6H_6) to produce phosphaethynyl benzene (C_6H_5CP) is also explored. A marginally emerged, but tentative, transition state is identified for this reaction using certain quantum chemical approaches but not others. Consequently, the formation of CP-substituted benzoid polycyclic aromatic hydrocarbons (PAHs) in astrophysical environments from CP + PAH reactions is possible but currently uncertain. Additionally, explicitly correlated coupled cluster quartic force field and second-order vibrational perturbation theory rovibrational analysis of the vibrational frequencies and rotational constants of c-C_3HCP are provided, as well as density functional theory predictions of the same for CP-benzene (C_6H_5CP) and both isomers of CP-naphthalene (C_1_0H_7CP). Our results suggest that IR searches for these molecules would likely be unsuccessful due to the low intensities and coincidence with PAH features, but their large dipole moments could make them feasible to detect with radio astronomy. The barrierless formation of c-C_3HCP and possibly barrierless synthesis of C_6H_5CP stand as examples for future investigations of other CP-substituted aromatic molecules, marking the potential beginning of a new frontier of astronomical aromatic functionalization.
ER -