{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,7,30]],"date-time":"2025-07-30T11:22:39Z","timestamp":1753874559594,"version":"3.41.2"},"reference-count":53,"publisher":"AIP Publishing","issue":"23","funder":[{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China","doi-asserted-by":"publisher","award":["22073013"],"award-info":[{"award-number":["22073013"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"publisher"}]},{"name":"Chongqing Talents: Exceptional Young Talents Project","award":["cstc2021ycjh-bgzxm0027"],"award-info":[{"award-number":["cstc2021ycjh-bgzxm0027"]}]},{"DOI":"10.13039\/501100012226","name":"Fundamental Research Funds for the Central Universities","doi-asserted-by":"crossref","award":["2020CDJXZ002"],"award-info":[{"award-number":["2020CDJXZ002"]}],"id":[{"id":"10.13039\/501100012226","id-type":"DOI","asserted-by":"crossref"}]},{"DOI":"10.13039\/501100010082","name":"Foundation of State Key Laboratory of Coal Combustion","doi-asserted-by":"publisher","award":["J24-25-908"],"award-info":[{"award-number":["J24-25-908"]}],"id":[{"id":"10.13039\/501100010082","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["pubs.aip.org"],"crossmark-restriction":true},"short-container-title":[],"published-print":{"date-parts":[[2024,6,21]]},"abstract":"<jats:p>The rotational spectrum of an acrolein\u2013formaldehyde complex has been characterized using pulsed jet Fourier transform microwave spectroscopy complemented with quantum chemical calculations. One isomer has been observed in pulsed jets, which is stabilized by a dominant O=C\u22efO tetrel bond (n \u2192 \u03c0* interaction) and a secondary C\u2013H\u22efO hydrogen bond. Splittings arising from the internal rotation of formaldehyde around its C2v axis were also observed, from which its V2 barrier was evaluated. It seems that when V2 equals or exceeds 4.61 kJ mol\u22121, no splitting of the spectral lines of the rotational spectrum was observed. The nature of the non-covalent interactions of the target complex is elucidated through natural bond orbital analysis. These findings contribute to a deeper understanding on the non-covalent interactions within the dimeric complex formed by two aldehydes.<\/jats:p>","DOI":"10.1063\/5.0211674","type":"journal-article","created":{"date-parts":[[2024,6,17]],"date-time":"2024-06-17T12:24:42Z","timestamp":1718627082000},"update-policy":"https:\/\/doi.org\/10.1063\/aip-crossmark-policy-page","source":"Crossref","is-referenced-by-count":0,"title":["Decrypting the critical point of internal rotation of formaldehyde: A rotational study of the acrolein\u2013formaldehyde complex"],"prefix":"10.1063","volume":"160","author":[{"given":"Meiyue","family":"Li","sequence":"first","affiliation":[{"name":"School of Chemistry and Chemical Engineering, Chongqing University 1 , Daxuecheng South Rd. 55, 401331 Chongqing, China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Xiao","family":"Tian","sequence":"additional","affiliation":[{"name":"School of Chemistry and Chemical Engineering, Chongqing University 1 , Daxuecheng South Rd. 55, 401331 Chongqing, China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Weiping","family":"Du","sequence":"additional","affiliation":[{"name":"School of Chemistry and Chemical Engineering, Chongqing University 1 , Daxuecheng South Rd. 55, 401331 Chongqing, China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Xiujuan","family":"Wang","sequence":"additional","affiliation":[{"name":"School of Chemistry and Chemical Engineering, Chongqing University 1 , Daxuecheng South Rd. 55, 401331 Chongqing, China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Juncheng","family":"Lei","sequence":"additional","affiliation":[{"name":"School of Chemistry and Chemical Engineering, Chongqing University 1 , Daxuecheng South Rd. 55, 401331 Chongqing, China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Tianyue","family":"Gao","sequence":"additional","affiliation":[{"name":"School of Chemistry and Chemical Engineering, Chongqing University 1 , Daxuecheng South Rd. 55, 401331 Chongqing, China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Siyu","family":"Zou","sequence":"additional","affiliation":[{"name":"School of Chemistry and Chemical Engineering, Chongqing University 1 , Daxuecheng South Rd. 55, 401331 Chongqing, China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-8514-6989","authenticated-orcid":false,"given":"Xuefang","family":"Xu","sequence":"additional","affiliation":[{"name":"School of Chemistry and Chemical Engineering, Chongqing University 1 , Daxuecheng South Rd. 55, 401331 Chongqing, China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-1494-3774","authenticated-orcid":false,"given":"Hao","family":"Wang","sequence":"additional","affiliation":[{"name":"State Key Laboratory of Coal Conversion, Institute of Coal Chemistry, Chinese Academy of Sciences 2 , Taoyuan South Rd. 27, Taiyuan 030001, Shanxi, China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-9575-1437","authenticated-orcid":false,"given":"Junhua","family":"Chen","sequence":"additional","affiliation":[{"name":"School of Pharmacy, Guizhou Medical University 3 , Guiyang 561113, Guizhou, China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-3831-3582","authenticated-orcid":false,"given":"Qian","family":"Gou","sequence":"additional","affiliation":[{"name":"School of Chemistry and Chemical Engineering, Chongqing University 1 , Daxuecheng South Rd. 55, 401331 Chongqing, China"},{"name":"School of Chemistry and Chemical Engineering, Chongqing Key Laboratory of Chemical Theory and Mechanism, Chongqing University 4 , Daxuecheng South Rd. 55, 401331 Chongqing, China"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"317","published-online":{"date-parts":[[2024,6,17]]},"reference":[{"key":"2024061712122507800_c1","doi-asserted-by":"publisher","first-page":"1637","DOI":"10.1351\/pac-rec-10-01-02","volume":"83","year":"2011","journal-title":"Pure Appl. Chem."},{"key":"2024061712122507800_c2","doi-asserted-by":"publisher","first-page":"12317","DOI":"10.1002\/anie.201306501","volume":"52","year":"2013","journal-title":"Angew. Chem., Int. Ed."},{"key":"2024061712122507800_c3","doi-asserted-by":"publisher","first-page":"9094","DOI":"10.1002\/slct.201701676","volume":"2","year":"2017","journal-title":"ChemistrySelect"},{"key":"2024061712122507800_c4","doi-asserted-by":"publisher","first-page":"241706","DOI":"10.1063\/1.5009502","volume":"148","year":"2018","journal-title":"J.\u00a0Chem. Phys."},{"key":"2024061712122507800_c5","doi-asserted-by":"publisher","first-page":"5291","DOI":"10.1039\/b704781a","volume":"9","year":"2007","journal-title":"Phys. Chem. Chem. Phys."},{"key":"2024061712122507800_c6","doi-asserted-by":"publisher","first-page":"17178","DOI":"10.1002\/anie.201811650","volume":"57","year":"2018","journal-title":"Angew. Chem., Int. Ed."},{"key":"2024061712122507800_c7","doi-asserted-by":"publisher","first-page":"11617","DOI":"10.1039\/b915898g","volume":"11","year":"2009","journal-title":"Phys. Chem. Chem. Phys."},{"key":"2024061712122507800_c8","doi-asserted-by":"publisher","first-page":"990","DOI":"10.1038\/s41557-020-00561-6","volume":"12","year":"2020","journal-title":"Nat. Chem."},{"key":"2024061712122507800_c9","doi-asserted-by":"publisher","first-page":"12568","DOI":"10.1021\/ja010599i","volume":"123","year":"2001","journal-title":"J.\u00a0Am. Chem. Soc."},{"key":"2024061712122507800_c10","doi-asserted-by":"publisher","first-page":"1788","DOI":"10.1002\/anie.200462213","volume":"44","year":"2005","journal-title":"Angew. Chem., Int. Ed."},{"key":"2024061712122507800_c11","doi-asserted-by":"publisher","first-page":"1077","DOI":"10.1002\/pro.627","volume":"20","year":"2011","journal-title":"Protein Sci."},{"key":"2024061712122507800_c12","doi-asserted-by":"publisher","first-page":"7699","DOI":"10.1039\/c3cc44317e","volume":"49","year":"2013","journal-title":"Chem. Commun."},{"key":"2024061712122507800_c13","doi-asserted-by":"publisher","first-page":"78","DOI":"10.1038\/s41467-017-00081-x","volume":"8","year":"2017","journal-title":"Nat. Commun."},{"key":"2024061712122507800_c14","doi-asserted-by":"publisher","first-page":"2342","DOI":"10.1039\/c0cc04120c","volume":"47","year":"2011","journal-title":"Chem. Commun."},{"key":"2024061712122507800_c15","doi-asserted-by":"publisher","first-page":"830","DOI":"10.1038\/nchem.1730","volume":"5","year":"2013","journal-title":"Nat. Chem."},{"key":"2024061712122507800_c16","doi-asserted-by":"publisher","first-page":"563","DOI":"10.1107\/s2052252515012130","volume":"2","year":"2015","journal-title":"IUCrJ"},{"key":"2024061712122507800_c17","doi-asserted-by":"publisher","first-page":"694","DOI":"10.1126\/science.1214948","volume":"335","year":"2012","journal-title":"Science"},{"key":"2024061712122507800_c18","doi-asserted-by":"publisher","first-page":"895","DOI":"10.1002\/cphc.201701253","volume":"19","year":"2018","journal-title":"ChemPhysChem"},{"key":"2024061712122507800_c19","doi-asserted-by":"publisher","first-page":"11402","DOI":"10.1002\/chem.201901113","volume":"25","year":"2019","journal-title":"Chem. Eur. J."},{"key":"2024061712122507800_c20","doi-asserted-by":"publisher","first-page":"9934","DOI":"10.1021\/acs.jpclett.2c02807","volume":"13","year":"2022","journal-title":"J.\u00a0Phys. Chem. Lett."},{"key":"2024061712122507800_c21","doi-asserted-by":"publisher","first-page":"e202218539","DOI":"10.1002\/ange.202218539","volume":"135","year":"2023","journal-title":"Angew. Chem."},{"key":"2024061712122507800_c22","doi-asserted-by":"publisher","first-page":"72","DOI":"10.1016\/0022-2852(92)90030-r","volume":"154","year":"1992","journal-title":"J.\u00a0Mol. Spectrosc."},{"key":"2024061712122507800_c23","doi-asserted-by":"publisher","first-page":"7016","DOI":"10.1039\/c9cp00055k","volume":"21","year":"2019","journal-title":"Phys. Chem. Chem. Phys."},{"key":"2024061712122507800_c24","doi-asserted-by":"publisher","first-page":"7865","DOI":"10.1021\/acs.jpca.6b08286","volume":"120","year":"2016","journal-title":"J.\u00a0Phys. Chem. A"},{"key":"2024061712122507800_c25","doi-asserted-by":"publisher","first-page":"9959","DOI":"10.1021\/acs.jpca.3c05187","volume":"127","year":"2023","journal-title":"J.\u00a0Phys. Chem. A"},{"key":"2024061712122507800_c26","doi-asserted-by":"publisher","first-page":"149","DOI":"10.1021\/acs.jpclett.1c03740","volume":"13","year":"2021","journal-title":"J.\u00a0Phys. Chem. Lett."},{"key":"2024061712122507800_c27","doi-asserted-by":"publisher","first-page":"4632","DOI":"10.1021\/acs.jpclett.8b01719","volume":"9","year":"2018","journal-title":"J.\u00a0Phys. Chem. Lett."},{"key":"2024061712122507800_c28","doi-asserted-by":"publisher","first-page":"20566","DOI":"10.1039\/c9cp04088a","volume":"21","year":"2019","journal-title":"Phys. Chem. Chem. Phys."},{"key":"2024061712122507800_c29","doi-asserted-by":"publisher","first-page":"6491","DOI":"10.1039\/d2cp05711e","volume":"25","year":"2023","journal-title":"Phys. Chem. Chem. Phys."},{"key":"2024061712122507800_c30","doi-asserted-by":"publisher","first-page":"7295","DOI":"10.1039\/d1cp00239b","volume":"23","year":"2021","journal-title":"Phys. Chem. Chem. Phys."},{"key":"2024061712122507800_c31","doi-asserted-by":"publisher","first-page":"8778","DOI":"10.1039\/d0cp06409b","volume":"23","year":"2021","journal-title":"Phys. Chem. Chem. Phys."},{"key":"2024061712122507800_c32","doi-asserted-by":"publisher","first-page":"124304","DOI":"10.1063\/5.0144298","volume":"158","year":"2023","journal-title":"J.\u00a0Chem. Phys."},{"key":"2024061712122507800_c33","doi-asserted-by":"publisher","first-page":"891","DOI":"10.1063\/1.458123","volume":"92","year":"1990","journal-title":"J.\u00a0Chem. Phys."},{"key":"2024061712122507800_c34","doi-asserted-by":"publisher","first-page":"8874","DOI":"10.1021\/acs.jpclett.3c02264","volume":"14","year":"2023","journal-title":"J.\u00a0Phys. Chem. Lett."},{"first-page":"TH03","article-title":"A highly-integrated supersonic-jet Fourier transform microwave spectrometer","year":"2017","key":"2024061712122507800_c35"},{"key":"2024061712122507800_c36","doi-asserted-by":"publisher","first-page":"33","DOI":"10.1063\/1.1136443","volume":"52","year":"1981","journal-title":"Rev. Sci. Instrum."},{"key":"2024061712122507800_c37","doi-asserted-by":"publisher","first-page":"4072","DOI":"10.1063\/1.1147553","volume":"67","year":"1996","journal-title":"Rev. Sci. Instrum."},{"year":"2001","key":"2024061712122507800_c38"},{"year":"2016","key":"2024061712122507800_c39"},{"key":"2024061712122507800_c40","doi-asserted-by":"publisher","first-page":"553","DOI":"10.1080\/00268977000101561","volume":"19","year":"1970","journal-title":"Mol. Phys."},{"key":"2024061712122507800_c41","doi-asserted-by":"publisher","first-page":"539","DOI":"10.1002\/jcc.26812","volume":"43","year":"2022","journal-title":"J.\u00a0Comput. Chem."},{"key":"2024061712122507800_c42","doi-asserted-by":"publisher","first-page":"580","DOI":"10.1002\/jcc.22885","volume":"33","year":"2012","journal-title":"J.\u00a0Comput. Chem."},{"key":"2024061712122507800_c43","doi-asserted-by":"publisher","first-page":"33","DOI":"10.1016\/0263-7855(96)00018-5","volume":"14","year":"1996","journal-title":"J.\u00a0Mol. Graphics"},{"key":"2024061712122507800_c44","doi-asserted-by":"publisher","first-page":"1887","DOI":"10.1021\/cr00031a008","volume":"94","year":"1994","journal-title":"Chem. Rev."},{"key":"2024061712122507800_c45","doi-asserted-by":"publisher","first-page":"184108","DOI":"10.1063\/5.0006002","volume":"152","year":"2020","journal-title":"J.\u00a0Chem. Phys."},{"key":"2024061712122507800_c46","doi-asserted-by":"publisher","first-page":"899","DOI":"10.1021\/cr00088a005","volume":"88","year":"1988","journal-title":"Chem. Rev."},{"key":"2024061712122507800_c47","doi-asserted-by":"publisher","first-page":"153","DOI":"10.1002\/wcms.19","volume":"1","year":"2011","journal-title":"Wiley Interdiscip. Rev.: Comput. Mol. Sci."},{"first-page":"1","volume-title":"Vibrational Spectra and Structure","year":"1997","key":"2024061712122507800_c48"},{"key":"2024061712122507800_c49","doi-asserted-by":"publisher","first-page":"3142","DOI":"10.1063\/1.458848","volume":"93","year":"1990","journal-title":"J.\u00a0Chem. Phys."},{"key":"2024061712122507800_c50","doi-asserted-by":"publisher","first-page":"58","DOI":"10.1016\/s0022-2852(02)00036-x","volume":"218","year":"2003","journal-title":"J.\u00a0Mol. Spectrosc."},{"key":"2024061712122507800_c51","doi-asserted-by":"publisher","first-page":"441","DOI":"10.1021\/j100785a001","volume":"68","year":"1964","journal-title":"J.\u00a0Phys. Chem."},{"key":"2024061712122507800_c52","doi-asserted-by":"publisher","first-page":"10738","DOI":"10.1021\/jp506600p","volume":"118","year":"2014","journal-title":"J.\u00a0Phys. Chem. A"},{"key":"2024061712122507800_c53","doi-asserted-by":"publisher","first-page":"15970","DOI":"10.1002\/chem.201502981","volume":"21","year":"2015","journal-title":"Chem. Eur. J."}],"container-title":["The Journal of Chemical Physics"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.aip.org\/aip\/jcp\/article-pdf\/doi\/10.1063\/5.0211674\/19998339\/234303_1_5.0211674.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"syndication"},{"URL":"https:\/\/pubs.aip.org\/aip\/jcp\/article-pdf\/doi\/10.1063\/5.0211674\/19998339\/234303_1_5.0211674.pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2024,6,17]],"date-time":"2024-06-17T12:24:49Z","timestamp":1718627089000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.aip.org\/jcp\/article\/160\/23\/234303\/3298415\/Decrypting-the-critical-point-of-internal-rotation"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2024,6,17]]},"references-count":53,"journal-issue":{"issue":"23","published-print":{"date-parts":[[2024,6,21]]}},"URL":"https:\/\/doi.org\/10.1063\/5.0211674","relation":{},"ISSN":["0021-9606","1089-7690"],"issn-type":[{"type":"print","value":"0021-9606"},{"type":"electronic","value":"1089-7690"}],"subject":[],"published-other":{"date-parts":[[2024,6,21]]},"published":{"date-parts":[[2024,6,17]]},"article-number":"234303"}}