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

Westbrook, Brent R. and Patel, Dev J. and Dallas, Jax D. and Swartzfager, G. Clark and Lee, Timothy J. and Fortenberry, Ryan C. (2021) Fundamental Vibrational Frequencies and Spectroscopic Constants of Substituted Cyclopropenylidene (c-C₃HX, X = F, Cl, CN). Journal of Physical Chemistry A, 125 (40). pp. 8860-8868. ISSN 1089-5639. doi:10.1021/acs.jpca.1c06576. https://resolver.caltech.edu/CaltechAUTHORS:20211008-224624798

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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.


Item Type:Article
Related URLs:
URLURL TypeDescription
https://doi.org/10.1021/acs.jpca.1c06576DOIArticle
ORCID:
AuthorORCID
Westbrook, Brent R.0000-0002-6878-0192
Dallas, Jax D.0000-0001-6904-9978
Lee, Timothy J.0000-0002-2598-2237
Fortenberry, Ryan C.0000-0003-4716-8225
Alternate Title:Fundamental Vibrational Frequencies and Spectroscopic Constants of Substituted Cyclopropenylidene (c-C3HX, X = F, Cl, CN)
Additional Information:© 2021 American Chemical Society. Received: July 23, 2021; Revised: September 14, 2021; Published: October 5, 2021. The present work is supported by NASA Grant NNX17AH15G and NSF Grant OIA-1757220. The Mississippi Center for Supercomputing Research (MCSR) graciously provided the computational resources. T.J.L. gratefully acknowledges the financial support from the 17-APRA17-0051, 18-APRA18-0013, and 18-2XRP18_2-0046 NASA grants. D.J.P. would also like to acknowledge support from the Ronald E. McNair Program at the University of Mississippi. The authors declare no competing financial interest.
Funders:
Funding AgencyGrant Number
NASANNX17AH15G
NSFOIA-1757220
NASA17-APRA17-0051
NASA18-APRA18-0013
NASA18-2XRP18_2-0046
University of MississippiUNSPECIFIED
Issue or Number:40
DOI:10.1021/acs.jpca.1c06576
Record Number:CaltechAUTHORS:20211008-224624798
Persistent URL:https://resolver.caltech.edu/CaltechAUTHORS:20211008-224624798
Official Citation:Fundamental Vibrational Frequencies and Spectroscopic Constants of Substituted Cyclopropenylidene (c-C3HX, X = F, Cl, CN). Brent R. Westbrook, Dev J. Patel, Jax D. Dallas, G. Clark Swartzfager, Timothy J. Lee, and Ryan C. Fortenberry. The Journal of Physical Chemistry A 2021 125 (40), 8860-8868; DOI: 10.1021/acs.jpca.1c06576
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:111328
Collection:CaltechAUTHORS
Deposited By: George Porter
Deposited On:12 Oct 2021 14:10
Last Modified:02 Nov 2021 22:45

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