{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,29]],"date-time":"2026-09-29T10:44:08Z","timestamp":1790678648578,"version":"4.1.0"},"reference-count":66,"publisher":"AIP Publishing","issue":"10","license":[{"start":{"date-parts":[[2021,3,12]],"date-time":"2021-03-12T00:00:00Z","timestamp":1615507200000},"content-version":"am","delay-in-days":365,"URL":"https:\/\/publishing.aip.org\/authors\/rights-and-permissions"}],"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-0840494"],"award-info":[{"award-number":["CHE-0840494"]}],"id":[{"id":"10.13039\/100000001","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100000015","name":"U.S. Department of Energy","doi-asserted-by":"publisher","award":["DEFG02-07ER15885"],"award-info":[{"award-number":["DEFG02-07ER15885"]}],"id":[{"id":"10.13039\/100000015","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["pubs.aip.org"],"crossmark-restriction":true},"short-container-title":[],"published-print":{"date-parts":[[2020,3,14]]},"abstract":"<jats:p>The pure rotational spectrum of pyrimidine (m-C4H4N2), the meta-substituted dinitrogen analog of benzene, has been studied in the millimeter-wave region from 235 GHz to 360 GHz. The rotational spectrum of the ground vibrational state has been assigned and fit to yield accurate rotational and distortion constants. Over 1700 distinct transitions were identified for the normal isotopologue in its ground vibrational state and least-squares fit to a partial sextic S-reduced Hamiltonian. Transitions for all four singly substituted 13C and 15N isotopologues were observed at natural abundance and were likewise fit. Deuterium-enriched samples of pyrimidine were synthesized, giving access to all eleven possible deuterium-substituted isotopologues, ten of which were previously unreported. Experimental values of rotational constants and computed values of vibration\u2013rotation interaction constants and electron-mass corrections were used to determine semi-experimental equilibrium structures (reSE) of pyrimidine. The reSE structure obtained using coupled-cluster with single, double, and perturbative triple excitations [CCSD(T)] corrections shows exceptional agreement with the re structure computed at the CCSD(T)\/cc-pCV5Z level (\u22640.0002 \u00c5 in bond distance and \u22640.03\u00b0 in bond angle). Of the various computational methods examined, CCSD(T)\/cc-pCV5Z is the only method for which the computed value of each geometric parameter lies within the statistical experimental uncertainty (2\u03c3) of the corresponding semi-experimental coordinate. The exceptionally high accuracy and precision of the structure determination is a consequence of the large number of isotopologues measured, the precision and extent of the experimental frequency measurements, and the sophisticated theoretical treatment of the effects of vibration\u2013rotation coupling and electron mass. Taken together, these demanding experimental and computational studies establish the capabilities of modern structural analysis for a prototypical monocyclic aromatic compound.<\/jats:p>","DOI":"10.1063\/1.5144914","type":"journal-article","created":{"date-parts":[[2020,3,12]],"date-time":"2020-03-12T12:58:08Z","timestamp":1584017888000},"update-policy":"https:\/\/doi.org\/10.1063\/aip-crossmark-policy-page","source":"Crossref","is-referenced-by-count":62,"title":["Molecular structure determination: Equilibrium structure of pyrimidine (<i>m<\/i>-C4H4N2) from rotational spectroscopy (<i>r<\/i><i>e<\/i>SE) and high-level<i>ab initio<\/i>calculation (<i>r<\/i><i>e<\/i>) agree within the uncertainty of experimental measurement"],"prefix":"10.1063","volume":"152","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-0240-7096","authenticated-orcid":false,"given":"Zachary N.","family":"Heim","sequence":"first","affiliation":[{"name":"Department of Chemistry, University of Wisconsin\u2013Madison 1 , Madison, Wisconsin 53706, USA"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Brent K.","family":"Amberger","sequence":"additional","affiliation":[{"name":"Department of Chemistry, University of Wisconsin\u2013Madison 1 , Madison, Wisconsin 53706, USA"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-9385-8078","authenticated-orcid":false,"given":"Brian J.","family":"Esselman","sequence":"additional","affiliation":[{"name":"Department of Chemistry, University of Wisconsin\u2013Madison 1 , Madison, Wisconsin 53706, 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"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-0865-4693","authenticated-orcid":false,"given":"R. Claude","family":"Woods","sequence":"additional","affiliation":[{"name":"Department of Chemistry, University of Wisconsin\u2013Madison 1 , Madison, Wisconsin 53706, 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 , Madison, Wisconsin 53706, USA"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"317","published-online":{"date-parts":[[2020,3,12]]},"reference":[{"key":"2023071601263249900_c1","volume-title":"Chemistry in Space: From Interstellar Matter to the Origin of Life","year":"2010"},{"key":"2023071601263249900_c2","volume-title":"Laboratory Astrochemistry: From Molecules through Nanoparticles to Grains","author":"Schlemmer","year":"2015"},{"key":"2023071601263249900_c3","volume-title":"An Introduction to Radio Astronomy","year":"2019","edition":"4th ed."},{"key":"2023071601263249900_c4","doi-asserted-by":"crossref","DOI":"10.1002\/9780470749593","volume-title":"Handbook of High-Resolution Spectroscopy","author":"Quack","year":"2011"},{"key":"2023071601263249900_c5","doi-asserted-by":"crossref","DOI":"10.1002\/9781119951438","article-title":"Microwave rotational spectroscopy","volume-title":"Encyclopedia of Inorganic and Bioinorganic Chemistry","author":"Scott","year":"2011"},{"key":"2023071601263249900_c6","doi-asserted-by":"publisher","first-page":"200901","DOI":"10.1063\/1.4952762","article-title":"Perspective: The first ten years of broadband chirped pulse Fourier transform microwave spectroscopy","volume":"144","year":"2016","journal-title":"J. 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