Fundamental Vibrational Frequencies and Spectroscopic Constants of Substituted Cyclopropenylidene (c-C₃HX, X = F, Cl, CN)

Abstract

The recent detection of ethynyl-functionalized cyclopropenylidene (c-C₃HC₂H) has initiated the search for other functional forms of cyclopropenylidene (c-C₃H₂) in space. There is existing gas-phase rotational spectroscopic data for cyano-cyclopropenylidene (c-C₃HCN), but the present work provides the first anharmonic vibrational spectral data for that molecule, as well as the first full set of both rotational and vibrational spectroscopic data for fluoro- and chloro-cyclopropenylidenes (c-C₃HF and c-C₃HCl). All three molecules have fundamental vibrational frequencies with substantial infrared intensities. Namely, c-C₃HCN has a moderately intense fundamental frequency at 1244.4 cm⁻¹, while c-C₃HF has two large intensity modes at 1765.4 and 1125.3 cm⁻¹ and c-C₃HCl again has two large intensity modes at 1692.0 and 1062.5 cm⁻¹. All of these frequencies are well within the spectral range covered by the high-resolution EXES instrument on NASA’s Stratospheric Observatory for Infrared Astronomy (SOFIA). Further, all three molecules have dipole moments of around 3.0 D in line with c-C₃H₂, enabling them to be observed by pure rotational spectroscopy, as well. Thus, the rovibrational spectral data presented herein should assist with future laboratory studies of functionalized cyclopropenylidenes and may lead to their interstellar or circumstellar detection.