{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,8,24]],"date-time":"2026-08-24T09:27:33Z","timestamp":1787563653152,"version":"build-2736575974"},"reference-count":27,"publisher":"AIP Publishing","issue":"3","funder":[{"DOI":"10.13039\/100000001","name":"National Science Foundation","doi-asserted-by":"publisher","award":["CHE-0809542"],"award-info":[{"award-number":["CHE-0809542"]}],"id":[{"id":"10.13039\/100000001","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["pubs.aip.org"],"crossmark-restriction":true},"short-container-title":[],"published-print":{"date-parts":[[2011,1,21]]},"abstract":"<jats:p>Guided by ab initio calculations, Fourier transform microwave spectra in the 6\u201321 GHz region are obtained for seven isotopomers of the complex formed between 1-chloro-1-fluoroethylene and acetylene. These include the four possible combinations of 35Cl- and 37Cl-containing CH2CClF with the most abundant acetylene isotopic modification, HCCH, and its H13C13CH analogue, as well as three singly substituted deuterated isotopomers. Analysis of the spectra determines the rotational constants and additionally, the complete chlorine quadrupole hyperfine coupling tensors in both the inertial and principal electric field gradient axis systems, and where appropriate, the diagonal components of the deuterium quadrupole coupling tensors. The inertial information contained in the rotational constants provides the structure for CH2CClF\u2013HCCH: a primary, hydrogen bonding interaction existing between the HCCH donor and the F atom acceptor on the 1-chloro-1-fluoroethylene moiety, while a secondary interaction occurs between the acetylenic bond on the HCCH molecule and the H atom cis to the hydrogen-bonded F atom on the substituted ethylene, which causes the hydrogen bond to deviate from linearity. This is similar to the structure obtained for 1,1-difluoroethylene-HCCH [H. O. Leung and M. D. Marshall, J. Chem. Phys. 126, 154301 (2006)], and indeed, to within experimental uncertainty, the intermolecular interactions in CH2CClF\u2013HCCH and its 1,1-difluoroethylene counterpart are practically indistinguishable, even though ab initio calculations at the MP2\/6-311G++(2d, 2p) level suggest that the former complex is more strongly bound.<\/jats:p>","DOI":"10.1063\/1.3517494","type":"journal-article","created":{"date-parts":[[2011,1,19]],"date-time":"2011-01-19T18:28:41Z","timestamp":1295461721000},"update-policy":"https:\/\/doi.org\/10.1063\/aip-crossmark-policy-page","source":"Crossref","is-referenced-by-count":21,"title":["Rotational spectroscopy and molecular structure of the 1-chloro-1-fluoroethylene-acetylene complex"],"prefix":"10.1063","volume":"134","author":[{"given":"Helen O.","family":"Leung","sequence":"first","affiliation":[{"name":"Amherst College Department of Chemistry, , P.O. Box 5000, Amherst, Massachusetts 01002-5000, USA"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Mark D.","family":"Marshall","sequence":"additional","affiliation":[{"name":"Amherst College Department of Chemistry, , P.O. Box 5000, Amherst, Massachusetts 01002-5000, USA"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"David D.","family":"Grimes","sequence":"additional","affiliation":[{"name":"Amherst College Department of Chemistry, , P.O. Box 5000, Amherst, Massachusetts 01002-5000, USA"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"317","published-online":{"date-parts":[[2011,1,19]]},"reference":[{"key":"2023080407424966100_c1","doi-asserted-by":"publisher","first-page":"419","DOI":"10.1016\/j.cplett.2004.10.138","volume":"400","year":"2004","journal-title":"Chem. Phys. Lett."},{"key":"2023080407424966100_c2","doi-asserted-by":"publisher","first-page":"3054","DOI":"10.1063\/1.458839","volume":"93","year":"1990","journal-title":"J. Chem. Phys."},{"key":"2023080407424966100_c3","doi-asserted-by":"publisher","first-page":"4103","DOI":"10.1039\/b204264a","volume":"4","year":"2002","journal-title":"Phys. Chem. Chem. Phys."},{"key":"2023080407424966100_c4","doi-asserted-by":"publisher","first-page":"31","DOI":"10.1016\/S0009-2614(02)01952-8","volume":"369","year":"2003","journal-title":"Chem. Phys. Lett."},{"key":"2023080407424966100_c5","doi-asserted-by":"publisher","first-page":"204301","DOI":"10.1063\/1.3250865","volume":"131","year":"2009","journal-title":"J. Chem. Phys."},{"key":"2023080407424966100_c6","doi-asserted-by":"publisher","first-page":"3385","DOI":"10.1039\/ft9928803385","volume":"88","year":"1992","journal-title":"J. Chem. Soc. Faraday Trans."},{"key":"2023080407424966100_c7","doi-asserted-by":"publisher","first-page":"154301","DOI":"10.1063\/1.2356478","volume":"125","year":"2006","journal-title":"J. Chem. Phys."},{"key":"2023080407424966100_c8","doi-asserted-by":"publisher","first-page":"114310","DOI":"10.1063\/1.2710276","volume":"126","year":"2007","journal-title":"J. Chem. Phys."},{"key":"2023080407424966100_c9","doi-asserted-by":"publisher","first-page":"064315","DOI":"10.1063\/1.2828503","volume":"128","year":"2008","journal-title":"J. Chem. Phys."},{"key":"2023080407424966100_c10","doi-asserted-by":"publisher","first-page":"10975","DOI":"10.1021\/jp107494t","volume":"114","year":"2010","journal-title":"J. Phys. Chem. A"},{"key":"2023080407424966100_c11","doi-asserted-by":"publisher","first-page":"204302","DOI":"10.1063\/1.3246841","volume":"131","year":"2009","journal-title":"J. Chem. Phys."},{"key":"2023080407424966100_c12","doi-asserted-by":"publisher","first-page":"116","DOI":"10.1016\/j.jms.2008.11.002","volume":"253","year":"2009","journal-title":"J. Mol. Spectrosc."},{"key":"2023080407424966100_c13","doi-asserted-by":"publisher","first-page":"921","DOI":"10.1063\/1.1531651","volume":"32","year":"2003","journal-title":"J. Phys. Chem. Ref. Data."},{"key":"2023080407424966100_c14","doi-asserted-by":"publisher","first-page":"553","DOI":"10.1080\/00268977000101561","volume":"19","year":"1970","journal-title":"Mol. Phys."},{"key":"2023080407424966100_c15","doi-asserted-by":"publisher","first-page":"106","DOI":"10.1006\/jmsp.1997.7293","volume":"184","year":"1997","journal-title":"J. Mol. Spectrosc."},{"key":"2023080407424966100_c16","unstructured":"See supplementary material at http:\/\/dx.doi.org\/10.1063\/1.3517494 for tables of observed and calculated transition frequencies for all isotopomers of 1-chloro-1-fluoroethylene\u2013HCCH in this study."},{"key":"2023080407424966100_c17","article-title":"Aspects of quartic and sextic centrifugal effects on rotational energy levels","volume-title":"Vibrational Spectra and Structure","author":"Durig","year":"1997"},{"key":"2023080407424966100_c18","doi-asserted-by":"publisher","first-page":"371","DOI":"10.1016\/0022-2852(91)90393-O","volume":"148","year":"1991","journal-title":"J. Mol. Spectrosc."},{"key":"2023080407424966100_c19","doi-asserted-by":"publisher","first-page":"17","DOI":"10.1119\/1.1933338","volume":"21","year":"1953","journal-title":"Am. J. Phys."},{"key":"2023080407424966100_c20","doi-asserted-by":"publisher","first-page":"619","DOI":"10.1063\/1.555605","volume":"8","year":"1979","journal-title":"J. Phys. Chem. Ref. Data."},{"key":"2023080407424966100_c21","doi-asserted-by":"publisher","first-page":"348","DOI":"10.1016\/0022-2852(82)90149-7","volume":"91","year":"1982","journal-title":"J. Mol. Spectrosc."},{"key":"2023080407424966100_c22","volume-title":"Critical Evaluation of Chemical and Physical Structural Information","author":"Lide","year":"1974"},{"key":"2023080407424966100_c23"},{"key":"2023080407424966100_c24","doi-asserted-by":"publisher","first-page":"554","DOI":"10.1016\/0009-2614(93)89354-K","volume":"215","year":"1993","journal-title":"Chem. Phys. Lett."},{"key":"2023080407424966100_c25","doi-asserted-by":"publisher","first-page":"2379","DOI":"10.1063\/1.1669447","volume":"48","year":"1968","journal-title":"J. Chem. Phys."},{"key":"2023080407424966100_c26","doi-asserted-by":"publisher","first-page":"6020","DOI":"10.1063\/1.439056","volume":"72","year":"1980","journal-title":"J. Chem. Phys."},{"key":"2023080407424966100_c27","doi-asserted-by":"publisher","first-page":"14263","DOI":"10.1039\/C0CP00924E","volume-title":"Phys. Chem. Chem. Phys.","year":"2010"}],"container-title":["The Journal of Chemical Physics"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.aip.org\/aip\/jcp\/article-pdf\/doi\/10.1063\/1.3517494\/13487581\/034303_1_online.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"syndication"},{"URL":"https:\/\/pubs.aip.org\/aip\/jcp\/article-pdf\/doi\/10.1063\/1.3517494\/13487581\/034303_1_online.pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,8,4]],"date-time":"2023-08-04T03:45:12Z","timestamp":1691120712000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.aip.org\/jcp\/article\/134\/3\/034303\/983330\/Rotational-spectroscopy-and-molecular-structure-of"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2011,1,19]]},"references-count":27,"journal-issue":{"issue":"3","published-print":{"date-parts":[[2011,1,21]]}},"URL":"https:\/\/doi.org\/10.1063\/1.3517494","relation":{},"ISSN":["0021-9606","1089-7690"],"issn-type":[{"value":"0021-9606","type":"print"},{"value":"1089-7690","type":"electronic"}],"subject":[],"published-other":{"date-parts":[[2011,1,21]]},"published":{"date-parts":[[2011,1,19]]},"article-number":"034303"}}