{"corpus_id":126713597,"paper_sha":"676ce28c1df8b2a1da85cc765788adeed1897102","doi":"10.3847/1538-4357/aaf85a","arxiv_id":null,"pmid":null,"pmcid":null,"mag_id":2912350723,"dblp_id":null,"acl_id":null,"title":"A Small Molecule with PAH Vibrational Properties and a Detectable Rotational Spectrum: c-(C)C3H2, Cyclopropenylidenyl Carbene","year":2019,"publication_date":"2019-02-04","venue":"Astrophysical Journal","journal":{"name":"The Astrophysical Journal","pages":null,"volume":"871"},"journal_issn":null,"journal_title":null,"publication_types":[],"pubmed_pub_types":null,"s2_fields_of_study":["Physics","Chemistry"],"reference_count":66,"citation_count":35,"influential_citation_count":0,"is_open_access":true,"arxiv_categories":null,"arxiv_license":null,"arxiv_journal_ref":null,"mesh_headings":null,"chemicals":null,"comments_corrections":null,"source_flags":1,"s2_open_access_pdf_url":"https://iopscience.iop.org/article/10.3847/1538-4357/aaf85a/pdf","s2_open_access_landing_url":"https://www.semanticscholar.org/paper/676ce28c1df8b2a1da85cc765788adeed1897102","s2_open_access_license":null,"s2_open_access_status":"CLOSED","pmc_open_access_pdf_url":null,"pmc_open_access_landing_url":null,"pmc_open_access_license":null,"pmc_open_access_status":null,"unpaywall_open_access_pdf_url":null,"unpaywall_open_access_landing_url":null,"unpaywall_open_access_license":null,"unpaywall_open_access_status":null,"abstract":"The cyclopropenylidenyl carbene, c-(C)C3H2, should make for an excellent probe of unidentified infrared bands. It has a dipole moment of roughly 5.0 D making it easily detectable rotationally from the ground. Furthermore, it has vibrational frequencies computed here with proven and high-level quantum chemical methods that line up rather well with the typical C−H stretch, C−C stretch, out-of-plane wag, etc., bins delineated for polycyclic aromatic hydrocarbon fundamental frequencies. For instance, the bright C = C stretches are predicted to be at 5.474 and 6.394 μm, in line with the aromatic infrared bands observed toward various astrophysical regions and within the range of the EXES instrument on board the Stratospheric Observatory for Infrared Astronomy. 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