Isothiocyanato-Containing Carbon Chains: The Laboratory Detection of HCCCCNCS and NCCCNCS via Rotational Spectroscopy

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dc.contributor.authorSun, Wenhao
dc.contributor.authorvan Wijngaarden, Jennifer
dc.date.accessioned2021-10-12T14:43:42Z
dc.date.available2021-10-12T14:43:42Z
dc.date.issued2018-08-30
dc.date.submitted2021-10-12T14:36:47Zen_US
dc.description.abstractTwo new NCS-containing carbon chains of potential astronomical interest, HC4NCS and NC3NCS, were produced through dc electric discharge in a molecular beam and detected by Fourier transform microwave spectroscopy. Rotational transitions from the two species were recorded between 4 and 26 GHz and assignments were confirmed by the distinct hyperfine structures due to the 14N nuclear quadrupole moments of these two linear, isoelectronic species. The rotational constants of HC4NCS and NC3NCS were determined experimentally to be 595.09300(3) MHz and 596.26344(2) MHz, respectively and are in good agreement with theoretical predictions at the MP2 and CCSD(T) levels of theory. The use of diacetylene in the precursor mixture to form HC4NCS improved the intensity of the spectrum by a factor of ten and allowed the observation of the rotational transitions of the 34S singly substituted form in natural abundance.en_US
dc.description.sponsorshipNSERC RGPIN/0653-2016en_US
dc.identifier.citationSun, W.; van Wijngaarden, J. Isothiocyanato-Containing Carbon Chains: The Laboratory Detection of HCCCCNCS and NCCCNCS via Rotational Spectroscopy. J. Phys. Chem. A 2018, 122, 38, 7659–7665en_US
dc.identifier.doi10.1021/acs.jpca.8b06731
dc.identifier.urihttp://hdl.handle.net/1993/36035
dc.language.isoengen_US
dc.publisherThe Journal of Physical Chemistry Aen_US
dc.rightsopen accessen_US
dc.subjectmicrowave spectroscopyen_US
dc.subjectelectric dischargeen_US
dc.subjectisothiocyanatesen_US
dc.subjectastrochemistryen_US
dc.subjectquantum chemistry calculationsen_US
dc.titleIsothiocyanato-Containing Carbon Chains: The Laboratory Detection of HCCCCNCS and NCCCNCS via Rotational Spectroscopyen_US
dc.typePreprinten_US
local.author.affiliationFaculty of Scienceen_US
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