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Among the various catalysts reported, transition metal lanthanide hybrid {3d\u20134f} complexes stand out for their superior efficiency and site selectivity. However, unlike transition metal catalysts, understanding the origin of this efficiency in lanthanides poses a challenge due to their orbital degeneracy, rendering the application of DFT methods ineffective. In this study, we employed a combination of density functional theory (DFT) and ab initio CASSCF\/RASSI\u2010SO calculations to explore the mechanism of CO\n                    <jats:sub>2<\/jats:sub>\n                    conversion to cyclic carbonate using a 3d\u20134f heterometallic catalyst for the first time. This work unveils the importance of 3d and 4f metal cooperativity and the role of individual spin\u2010orbit states in dictating the overall efficiency of the catalyst.\n                  <\/jats:p>","DOI":"10.1002\/chem.202401796","type":"journal-article","created":{"date-parts":[[2024,5,21]],"date-time":"2024-05-21T12:29:28Z","timestamp":1716294568000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":12,"title":["Unravelling the Mechanism of CO\n                    <sub>2<\/sub>\n                    Activation: Insights Into Metal\u2010Metal Cooperativity and Spin\u2010Orbit Coupling with {3d\u20134f} Catalysts"],"prefix":"10.1002","volume":"30","author":[{"given":"Purva","family":"Dua","sequence":"first","affiliation":[{"name":"Department of Chemistry Indian Institute of Technology Bombay, Powai  Mumbai 400076 India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Asmita","family":"Sen","sequence":"additional","affiliation":[{"name":"Department of Chemistry Indian Institute of Technology Bombay, Powai  Mumbai 400076 India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-6133-3026","authenticated-orcid":false,"given":"Gopalan","family":"Rajaraman","sequence":"additional","affiliation":[{"name":"Department of Chemistry Indian Institute of Technology Bombay, Powai  Mumbai 400076 India"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"311","published-online":{"date-parts":[[2024,6,28]]},"reference":[{"key":"e_1_2_7_1_1","doi-asserted-by":"publisher","DOI":"10.1039\/b700658f"},{"key":"e_1_2_7_2_1","doi-asserted-by":"publisher","DOI":"10.1007\/s11244-008-9162-4"},{"key":"e_1_2_7_3_1","doi-asserted-by":"publisher","DOI":"10.1002\/anie.201500939"},{"key":"e_1_2_7_4_1","doi-asserted-by":"publisher","DOI":"10.1021\/jacs.7b08341"},{"key":"e_1_2_7_5_1","doi-asserted-by":"publisher","DOI":"10.1039\/C5SC01467K"},{"key":"e_1_2_7_6_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.inorgchem.2c04119"},{"key":"e_1_2_7_7_1","doi-asserted-by":"publisher","DOI":"10.1002\/cphc.201700782"},{"key":"e_1_2_7_8_1","doi-asserted-by":"publisher","DOI":"10.1021\/ja307924a"},{"key":"e_1_2_7_9_1","doi-asserted-by":"publisher","DOI":"10.1039\/C5TA05688H"},{"key":"e_1_2_7_10_1","doi-asserted-by":"publisher","DOI":"10.1021\/jacs.5b07925"},{"key":"e_1_2_7_11_1","doi-asserted-by":"publisher","DOI":"10.1039\/C3DT53135J"},{"key":"e_1_2_7_12_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.organomet.0c00082"},{"key":"e_1_2_7_13_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.inorgchem.2c02812"},{"key":"e_1_2_7_14_1","doi-asserted-by":"publisher","DOI":"10.1039\/D0DT01743D"},{"key":"e_1_2_7_15_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.inorgchem.2c02180"},{"key":"e_1_2_7_16_1","doi-asserted-by":"publisher","DOI":"10.1002\/smll.202102089"},{"key":"e_1_2_7_17_1","doi-asserted-by":"publisher","DOI":"10.1002\/chem.201203985"},{"key":"e_1_2_7_18_1","doi-asserted-by":"publisher","DOI":"10.1002\/cssc.201801065"},{"key":"e_1_2_7_19_1","doi-asserted-by":"publisher","DOI":"10.1002\/ejic.202300610"},{"key":"e_1_2_7_20_1","doi-asserted-by":"publisher","DOI":"10.1021\/om100020s"},{"key":"e_1_2_7_21_1","doi-asserted-by":"publisher","DOI":"10.1021\/ar1000956"},{"key":"e_1_2_7_22_1","doi-asserted-by":"publisher","DOI":"10.1021\/jp501824p"},{"key":"e_1_2_7_23_1","doi-asserted-by":"publisher","DOI":"10.1039\/b817540c"},{"key":"e_1_2_7_24_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.inorgchem.7b02917"},{"key":"e_1_2_7_25_1","doi-asserted-by":"publisher","DOI":"10.1021\/jo020191j"},{"key":"e_1_2_7_26_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.inorgchem.3c01632"},{"key":"e_1_2_7_27_1","doi-asserted-by":"publisher","DOI":"10.1007\/978-3-031-31038-6_7"},{"key":"e_1_2_7_28_1","unstructured":"M. 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