{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,14]],"date-time":"2026-10-14T18:47:52Z","timestamp":1792003672613,"version":"4.4.0"},"reference-count":50,"publisher":"Wiley","issue":"19","license":[{"start":{"date-parts":[[2026,10,11]],"date-time":"2026-10-11T00:00:00Z","timestamp":1791676800000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"},{"start":{"date-parts":[[2026,10,11]],"date-time":"2026-10-11T00:00:00Z","timestamp":1791676800000},"content-version":"tdm","delay-in-days":0,"URL":"http:\/\/doi.wiley.com\/10.1002\/tdm_license_1.1"}],"funder":[{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China","doi-asserted-by":"publisher","award":["22203048"],"award-info":[{"award-number":["22203048"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China","doi-asserted-by":"publisher","award":["12304022"],"award-info":[{"award-number":["12304022"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["chemistry-europe.onlinelibrary.wiley.com"],"crossmark-restriction":true},"short-container-title":["ChemPhysChem"],"published-print":{"date-parts":[[2026,10,14]]},"abstract":"<jats:p>\n                    In contrast to electron\u2010paired bonds, odd\u2010electron bonding systems have garnered significant interest due to their distinctive bonding and radical properties. A series of neutral heteronuclear (AEM\u2013AEM\u2032)AMD (AEM\u2009=\u2009Be, Mg, and Ca) complexes was theoretically designed by binding two distinct alkaline\u2010earth\u2010metal (AEM) atoms with amidinate radical ligands (AMD) via side\u2010on coordination. Upon one\u2010electron transfer from AEM\u2013AEM\u2032 to AMD, the electron occupies an AMD nonbonding orbital, avoiding destabilization from rising ligand orbital energy, while a two\u2010center three\u2010electron (2c\u25003e) bond forms between the two AEMs. Subsequent CO\n                    <jats:sub>2<\/jats:sub>\n                    activation studies show that (Mg\u2500Ca)AMD exhibits the highest activity, a net electron transfer of 1.46 |e| derived from a two\u2010electron redox process, accompanied by activation indicators: elongation of the C\u2500O bond length (from 1.160 to 1.248\u2009\u00c5), reduction of the Wiberg bond index (from 1.816 to 1.454) and decrease of the flexible force constant (from 16.667 to 6.410\u2009mDyn\/\u00c5). Investigation of CO\n                    <jats:sub>2<\/jats:sub>\n                    conversion reveals CO formation with monotonically decreasing free energies. Although methane is the thermodynamically more favorable product, its formation encounters three energy\u2010consuming steps, making the free\u2010energy profile nonmonotonic. This work extends heteronuclear odd\u2010electron bonding into the s\u2010block and provides a route for CO\n                    <jats:sub>2<\/jats:sub>\n                    activation using alkaline\u2010earth systems beyond transition\u2010metal or main\u2010group catalysts.\n                  <\/jats:p>","DOI":"10.1002\/cphc.70587","type":"journal-article","created":{"date-parts":[[2026,10,12]],"date-time":"2026-10-12T05:57:58Z","timestamp":1791784678000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Computational Design of Neutral Heteronuclear Alkaline\u2010Earth Metal Complexes Featuring a 2c\u25003e Bond and Their Application in CO\n                    <sub>2<\/sub>\n                    Activation"],"prefix":"10.1002","volume":"27","author":[{"given":"Jiahui","family":"Chen","sequence":"first","affiliation":[{"name":"School of Chemistry and Chemical Engineering School of Physics Ningxia University  Yinchuan China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Lifang","family":"Yan","sequence":"additional","affiliation":[{"name":"School of Chemistry and Chemical Engineering School of Physics Ningxia University  Yinchuan China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Zhuanliang","family":"Zhang","sequence":"additional","affiliation":[{"name":"School of Chemistry and Chemical Engineering School of Physics Ningxia University  Yinchuan China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0009-0003-2851-7175","authenticated-orcid":false,"given":"Xingman","family":"Liu","sequence":"additional","affiliation":[{"name":"School of Chemistry and Chemical Engineering School of Physics Ningxia University  Yinchuan China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0009-0006-1106-3658","authenticated-orcid":false,"given":"Xiaomeng","family":"Wang","sequence":"additional","affiliation":[{"name":"School of Chemistry and Chemical Engineering School of Physics Ningxia University  Yinchuan China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-3342-1966","authenticated-orcid":false,"given":"Zhongmin","family":"Su","sequence":"additional","affiliation":[{"name":"Key Laboratory of Electrochemical Energy Storage and Energy Conversion of Hainan Province School of Chemistry and Chemical Engineering Hainan Normal University  Haikou Hainan China"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"311","published-online":{"date-parts":[[2026,10,11]]},"reference":[{"key":"e_1_2_8_2_1","doi-asserted-by":"publisher","DOI":"10.1093\/oxfordjournals.bmb.a072625"},{"key":"e_1_2_8_3_1","doi-asserted-by":"publisher","DOI":"10.1146\/annurev.biochem.70.1.121"},{"key":"e_1_2_8_4_1","doi-asserted-by":"publisher","DOI":"10.1002\/anie.201505090"},{"key":"e_1_2_8_5_1","doi-asserted-by":"publisher","DOI":"10.1039\/D2CS00288D"},{"key":"e_1_2_8_6_1","doi-asserted-by":"publisher","DOI":"10.1146\/annurev-biochem-051024-013029"},{"key":"e_1_2_8_7_1","doi-asserted-by":"publisher","DOI":"10.1002\/anie.199725501"},{"key":"e_1_2_8_8_1","doi-asserted-by":"publisher","DOI":"10.1038\/s41467-020-17303-4"},{"key":"e_1_2_8_9_1","doi-asserted-by":"publisher","DOI":"10.1021\/ja01360a004"},{"key":"e_1_2_8_10_1","doi-asserted-by":"publisher","DOI":"10.1021\/ja001739b"},{"key":"e_1_2_8_11_1","doi-asserted-by":"publisher","DOI":"10.1002\/anie.201402158"},{"key":"e_1_2_8_12_1","doi-asserted-by":"publisher","DOI":"10.1021\/ja4006578"},{"key":"e_1_2_8_13_1","doi-asserted-by":"publisher","DOI":"10.1021\/ja00273a036"},{"key":"e_1_2_8_14_1","doi-asserted-by":"publisher","DOI":"10.1038\/ncomms5127"},{"key":"e_1_2_8_15_1","doi-asserted-by":"publisher","DOI":"10.1021\/jacs.3c11893"},{"key":"e_1_2_8_16_1","doi-asserted-by":"publisher","DOI":"10.1039\/D2SC01998A"},{"key":"e_1_2_8_17_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.accounts.5b00517"},{"key":"e_1_2_8_18_1","doi-asserted-by":"publisher","DOI":"10.1021\/ja507918c"},{"key":"e_1_2_8_19_1","doi-asserted-by":"publisher","DOI":"10.1002\/anie.201814206"},{"key":"e_1_2_8_20_1","doi-asserted-by":"publisher","DOI":"10.1039\/D1CC01117K"},{"key":"e_1_2_8_21_1","doi-asserted-by":"publisher","DOI":"10.1002\/anie.202315555"},{"key":"e_1_2_8_22_1","doi-asserted-by":"publisher","DOI":"10.1007\/978-3-642-05243-9_3"},{"key":"e_1_2_8_23_1","doi-asserted-by":"publisher","DOI":"10.1126\/science.1150856"},{"key":"e_1_2_8_24_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.cplett.2004.11.106"},{"key":"e_1_2_8_25_1","doi-asserted-by":"publisher","DOI":"10.1021\/om700477b"},{"key":"e_1_2_8_26_1","doi-asserted-by":"publisher","DOI":"10.1126\/science.1101356"},{"key":"e_1_2_8_27_1","doi-asserted-by":"publisher","DOI":"10.1021\/jp051065x"},{"key":"e_1_2_8_28_1","doi-asserted-by":"publisher","DOI":"10.1126\/science.adh4419"},{"key":"e_1_2_8_29_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.organomet.3c00157"},{"key":"e_1_2_8_30_1","doi-asserted-by":"publisher","DOI":"10.1126\/science.abf2374"},{"key":"e_1_2_8_31_1","doi-asserted-by":"publisher","DOI":"10.1002\/anie.201906609"},{"key":"e_1_2_8_32_1","doi-asserted-by":"publisher","DOI":"10.1021\/jacs.3c00480"},{"key":"e_1_2_8_33_1","doi-asserted-by":"publisher","DOI":"10.1039\/D4SC03832K"},{"key":"e_1_2_8_34_1","doi-asserted-by":"publisher","DOI":"10.1002\/chem.202402118"},{"key":"e_1_2_8_35_1","doi-asserted-by":"publisher","DOI":"10.1002\/anie.202408422"},{"key":"e_1_2_8_36_1","doi-asserted-by":"publisher","DOI":"10.1002\/anie.202308347"},{"key":"e_1_2_8_37_1","doi-asserted-by":"publisher","DOI":"10.1002\/chem.201900458"},{"key":"e_1_2_8_38_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.inorgchem.3c04014"},{"key":"e_1_2_8_39_1","doi-asserted-by":"publisher","DOI":"10.1021\/jacs.9b13777"},{"key":"e_1_2_8_40_1","doi-asserted-by":"publisher","DOI":"10.1038\/s41557-024-01534-9"},{"key":"e_1_2_8_41_1","doi-asserted-by":"publisher","DOI":"10.1002\/anie.202007241"},{"key":"e_1_2_8_42_1","doi-asserted-by":"publisher","DOI":"10.1002\/chem.201905230"},{"key":"e_1_2_8_43_1","doi-asserted-by":"publisher","DOI":"10.1002\/chem.202000194"},{"key":"e_1_2_8_44_1","unstructured":"T.Lu Molclus Program. Version 1.14 http:\/\/www.keinsci.com\/research\/molclus.html accessed April 29 2026."},{"key":"e_1_2_8_45_1","volume-title":"Gaussian09 (RevisionD.01)","author":"Frisch M. J.","year":"2013"},{"key":"e_1_2_8_46_1","doi-asserted-by":"publisher","DOI":"10.12677\/JAPC.2015.44013"},{"key":"e_1_2_8_47_1","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.22885"},{"key":"e_1_2_8_48_1","doi-asserted-by":"publisher","DOI":"10.1016\/0263-7855(96)00018-5"},{"key":"e_1_2_8_49_1","doi-asserted-by":"publisher","DOI":"10.1039\/b801115j"},{"key":"e_1_2_8_50_1","doi-asserted-by":"publisher","DOI":"10.1002\/chem.200800987"},{"key":"e_1_2_8_51_1","doi-asserted-by":"publisher","DOI":"10.1524\/zkri.2009.1158"}],"container-title":["ChemPhysChem"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/chemistry-europe.onlinelibrary.wiley.com\/doi\/pdf\/10.1002\/cphc.70587","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/chemistry-europe.onlinelibrary.wiley.com\/doi\/full-xml\/10.1002\/cphc.70587","content-type":"application\/xml","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/chemistry-europe.onlinelibrary.wiley.com\/doi\/pdf\/10.1002\/cphc.70587","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,10,14]],"date-time":"2026-10-14T18:04:08Z","timestamp":1792001048000},"score":1,"resource":{"primary":{"URL":"https:\/\/chemistry-europe.onlinelibrary.wiley.com\/doi\/10.1002\/cphc.70587"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2026,10,11]]},"references-count":50,"journal-issue":{"issue":"19","published-print":{"date-parts":[[2026,10,14]]}},"alternative-id":["10.1002\/cphc.70587"],"URL":"https:\/\/doi.org\/10.1002\/cphc.70587","archive":["Portico"],"relation":{},"ISSN":["1439-4235","1439-7641"],"issn-type":[{"value":"1439-4235","type":"print"},{"value":"1439-7641","type":"electronic"}],"subject":[],"published":{"date-parts":[[2026,10,11]]},"assertion":[{"value":"2026-07-14","order":0,"name":"received","label":"Received","group":{"name":"publication_history","label":"Publication History"}},{"value":"2026-09-22","order":2,"name":"accepted","label":"Accepted","group":{"name":"publication_history","label":"Publication History"}},{"value":"2026-10-11","order":3,"name":"published","label":"Published","group":{"name":"publication_history","label":"Publication History"}}],"article-number":"e70587"}}