{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,4,3]],"date-time":"2026-04-03T16:24:07Z","timestamp":1775233447988,"version":"3.50.1"},"reference-count":67,"publisher":"Wiley","issue":"42","license":[{"start":{"date-parts":[[2016,9,4]],"date-time":"2016-09-04T00:00:00Z","timestamp":1472947200000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"}],"funder":[{"name":"Natural Science Foundation of the Department of Education of Sichuan Province","award":["15ZB0129"],"award-info":[{"award-number":["15ZB0129"]}]},{"name":"National Natural Science Foundation for Young Scientists of China","award":["11605143"],"award-info":[{"award-number":["11605143"]}]},{"name":"Program of Key Scientific Research in Xihua University","award":["z1313320"],"award-info":[{"award-number":["z1313320"]}]},{"name":"Youth Innovation Team of the Education Department of Sichuan Province","award":["14TD0013"],"award-info":[{"award-number":["14TD0013"]}]},{"name":"Funds for Sichuan Distinguished Scientists","award":["2015JQ0042"],"award-info":[{"award-number":["2015JQ0042"]}]},{"DOI":"10.13039\/100000001","name":"U.\u2005S. 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Accordingly, we have studied the known Mg compound and the analogous Be, Ca, Sr, and Ba structures. Although most of our theoretical predictions come from density functional methods, the latter have been benchmarked using coupled cluster theory including single, double, and perturbative triplet excitations, CCSD(T) using cc\u2010pVTZ basis sets. Among our most important predictions are the energies for dissociation to the butadiene plus the RM\u2212MR [R=(C<jats:sub>3<\/jats:sub>H<jats:sub>7<\/jats:sub>)<jats:sub>2<\/jats:sub>(C<jats:sub>4<\/jats:sub>H<jats:sub>8<\/jats:sub>O)<jats:sub>2<\/jats:sub>; M=Be, Mg, Ca, Si, and Ba] entities. The most reliable predictions for the dissociation energies are 99\u2013104 (Be), 85\u201393 (Mg), 90\u201399 (Ca), 83\u201392 (Sr), and 83\u201394 (Ba) kcal\u2009mol<jats:sup>\u22121<\/jats:sup>. Thus, there is reason to anticipate that the four unknown compounds should be achievable synthetically. The predicted metal\u2013metal distances (not single bonds) are 2.89\u2005\u00c5 (Mg\u22c5\u22c5\u22c5Mg), 3.46\u2005\u00c5 (Ca\u22c5\u22c5\u22c5Ca), 3.75\u2005\u00c5 (Sr\u22c5\u22c5\u22c5Sr), and 4.04\u2005\u00c5 (Ba\u22c5\u22c5\u22c5Ba). The separated RM\u2212MR compounds have longer M\u2212M distances but genuine metal\u2013metal single bonds. This perhaps counter intuitive result is due to the presence of the bridging carbons in the alkaline earth butadiene compounds. All five compounds incorporate metal\u2013carbon ionic interactions.<\/jats:p>","DOI":"10.1002\/chem.201603355","type":"journal-article","created":{"date-parts":[[2016,9,4]],"date-time":"2016-09-04T23:11:25Z","timestamp":1473030685000},"page":"15019-15026","source":"Crossref","is-referenced-by-count":9,"title":["The Recently Synthesized Dimagnesiabutadiene and the Analogous Dimetalla\u2010Beryllium, \u2010Calcium, \u2010Strontium, and \u2010Barium Compounds"],"prefix":"10.1002","volume":"22","author":[{"given":"Huidong","family":"Li","sequence":"first","affiliation":[{"name":"Research Center for Advanced Computation School of Science Xihua University  Chengdu 610039 P.\u2005R. China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Hao","family":"Feng","sequence":"additional","affiliation":[{"name":"Research Center for Advanced Computation School of Science Xihua University  Chengdu 610039 P.\u2005R. China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Yaoming","family":"Xie","sequence":"additional","affiliation":[{"name":"Center for Computational Quantum Chemistry University of Georgia  Athens Georgia 30602 USA"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-0252-2083","authenticated-orcid":false,"given":"Henry F.","family":"Schaefer\u2009III","sequence":"additional","affiliation":[{"name":"Center for Computational Quantum Chemistry University of Georgia  Athens Georgia 30602 USA"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"311","published-online":{"date-parts":[[2016,9,4]]},"reference":[{"key":"e_1_2_6_1_1","doi-asserted-by":"publisher","DOI":"10.1021\/ic50065a007"},{"key":"e_1_2_6_2_1","first-page":"39","volume":"3","author":"Thorn D. L.","year":"1979","journal-title":"Neuv. J. 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