{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,29]],"date-time":"2026-09-29T10:44:13Z","timestamp":1790678653794,"version":"4.1.0"},"reference-count":47,"publisher":"AIP Publishing","issue":"5","funder":[{"DOI":"10.13039\/100000001","name":"National Science Foundation","doi-asserted-by":"publisher","award":["CHE-1664912"],"award-info":[{"award-number":["CHE-1664912"]}],"id":[{"id":"10.13039\/100000001","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100000001","name":"National Science Foundation","doi-asserted-by":"publisher","award":["CHE-1954270"],"award-info":[{"award-number":["CHE-1954270"]}],"id":[{"id":"10.13039\/100000001","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100000001","name":"National Science Foundation","doi-asserted-by":"publisher","award":["CHE-1664325"],"award-info":[{"award-number":["CHE-1664325"]}],"id":[{"id":"10.13039\/100000001","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100000002","name":"National Institutes of Health","doi-asserted-by":"publisher","award":["1S10 OD020022-1"],"award-info":[{"award-number":["1S10 OD020022-1"]}],"id":[{"id":"10.13039\/100000002","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["pubs.aip.org"],"crossmark-restriction":true},"short-container-title":[],"published-print":{"date-parts":[[2021,8,7]]},"abstract":"<jats:p>The pure rotational spectrum of thiazole (c-C3H3NS, Cs) has been studied in the millimeter-wave region from 130 to 375\u00a0GHz. Nearly 4800 newly measured rotational transitions for the ground vibrational state of the main isotopologue were combined with previously reported measurements and least-squares fit to a complete sextic Hamiltonian. Transitions for six singly substituted heavy-atom isotopologues (13C, 15N, 33S, 34S) were observed at natural abundance and likewise fit. Several deuterium-enriched samples were prepared, which gave access to the rotational spectra of 16 additional isotopologues, 14 of which had not been previously studied. The rotational spectra of each isotopologue were fit to A- and S-reduced distorted-rotor Hamiltonians in the Ir representation. The experimental values of the ground-state rotational constants (A0, B0, and C0) from each isotopologue were converted to determinable constants (A0\u2033, B0\u2033, and C0\u2033), which were corrected for effects of vibration\u2013rotation interactions and electron-mass distributions using coupled-cluster singles, doubles, and perturbative triples calculations [CCSD(T)\/cc-pCVTZ]. The moments of inertia from the resulting constants (Ae, Be, and Ce) of 24 isotopologues were used to determine the precise semi-experimental equilibrium structure (reSE) of thiazole. As a basis for comparison, a purely theoretical equilibrium structure was estimated by an electronic structure calculation [CCSD(T)\/cc-pCV5Z] that was subsequently corrected for extrapolation to the complete basis set, electron correlation beyond CCSD(T), relativistic effects, and the diagonal Born\u2013Oppenheimer correction. The precise reSE structure is compared to the resulting \u201cbest theoretical estimate\u201d structure. Some, but not all, of the best theoretical re structural parameters fall within the narrow statistical limits (2\u03c3) of the reSE results. The possible origin of the discrepancies between the best theoretical estimate re and semi-empirical reSE structures is discussed.<\/jats:p>","DOI":"10.1063\/5.0057221","type":"journal-article","created":{"date-parts":[[2021,8,3]],"date-time":"2021-08-03T12:02:31Z","timestamp":1627992151000},"update-policy":"https:\/\/doi.org\/10.1063\/aip-crossmark-policy-page","source":"Crossref","is-referenced-by-count":26,"title":["Precise equilibrium structure of thiazole (<i>c<\/i>-C3H3NS) from twenty-four isotopologues"],"prefix":"10.1063","volume":"155","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-9385-8078","authenticated-orcid":false,"given":"Brian J.","family":"Esselman","sequence":"first","affiliation":[{"name":"Department of Chemistry, University of Wisconsin\u2013Madison 1 , 1101 University Avenue, Madison, Wisconsin 53706-1322, USA"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-5167-8573","authenticated-orcid":false,"given":"Maria A.","family":"Zdanovskaia","sequence":"additional","affiliation":[{"name":"Department of Chemistry, University of Wisconsin\u2013Madison 1 , 1101 University Avenue, Madison, Wisconsin 53706-1322, USA"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-5903-1651","authenticated-orcid":false,"given":"Andrew N.","family":"Owen","sequence":"additional","affiliation":[{"name":"Department of Chemistry, University of Wisconsin\u2013Madison 1 , 1101 University Avenue, Madison, Wisconsin 53706-1322, USA"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-2345-9781","authenticated-orcid":false,"given":"John F.","family":"Stanton","sequence":"additional","affiliation":[{"name":"Quantum Theory Project, Departments of Physics and Chemistry, University of Florida 2 , Gainesville, Florida 32611, USA"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"R. Claude","family":"Woods","sequence":"additional","affiliation":[{"name":"Department of Chemistry, University of Wisconsin\u2013Madison 1 , 1101 University Avenue, Madison, Wisconsin 53706-1322, USA"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-1377-5107","authenticated-orcid":false,"given":"Robert J.","family":"McMahon","sequence":"additional","affiliation":[{"name":"Department of Chemistry, University of Wisconsin\u2013Madison 1 , 1101 University Avenue, Madison, Wisconsin 53706-1322, USA"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"317","published-online":{"date-parts":[[2021,8,3]]},"reference":[{"key":"2023062618370709000_c1","article-title":"Thiamine","volume-title":"Handbook of Vitamins","author":"Zempleni","year":"2014","edition":"5th ed."},{"key":"2023062618370709000_c2","doi-asserted-by":"publisher","first-page":"2841","DOI":"10.2174\/1568026616666160506130731","article-title":"Thiazole: A review on chemistry, synthesis and therapeutic importance of its derivatives","volume":"16","year":"2016","journal-title":"Curr. 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