{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,7,7]],"date-time":"2026-07-07T19:24:15Z","timestamp":1783452255251,"version":"3.55.0"},"reference-count":83,"publisher":"Royal Society of Chemistry (RSC)","issue":"5","license":[{"start":{"date-parts":[[2024,12,29]],"date-time":"2024-12-29T00:00:00Z","timestamp":1735430400000},"content-version":"am","delay-in-days":363,"URL":"http:\/\/rsc.li\/journals-terms-of-use"}],"funder":[{"DOI":"10.13039\/501100001409","name":"Department of Science and Technology, Ministry of Science and Technology, India","doi-asserted-by":"publisher","award":["DST\/INSPIRE\/04\/2016\/001948"],"award-info":[{"award-number":["DST\/INSPIRE\/04\/2016\/001948"]}],"id":[{"id":"10.13039\/501100001409","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["rsc.org"],"crossmark-restriction":true},"short-container-title":["Dalton Trans."],"abstract":"<jats:p>A comprehensive density functional theory investigation has been presented towards the comparison of the C\u2013H activation reactivity between high-valent iron-oxo and ruthenium-oxo complexes.<\/jats:p>","DOI":"10.1039\/d3dt03155a","type":"journal-article","created":{"date-parts":[[2023,12,29]],"date-time":"2023-12-29T02:06:29Z","timestamp":1703815589000},"page":"2386-2394","update-policy":"https:\/\/doi.org\/10.1039\/rsc_crossmark_policy","source":"Crossref","is-referenced-by-count":2,"title":["High-valent nonheme Fe(\n                    <scp>iv<\/scp>\n                    )O\/Ru(\n                    <scp>iv<\/scp>\n                    )O complexes catalyze C\u2013H activation reactivity and hydrogen tunneling: a comparative DFT investigation"],"prefix":"10.1039","volume":"53","author":[{"given":"Akanksha","family":"Katoch","sequence":"first","affiliation":[{"name":"Department of Chemistry and Biochemistry, Thapar Institute of Engineering and Technology, Patiala-147001, Punjab, India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-9452-6729","authenticated-orcid":false,"given":"Debasish","family":"Mandal","sequence":"additional","affiliation":[{"name":"Department of Chemistry and Biochemistry, Thapar Institute of Engineering and Technology, Patiala-147001, Punjab, India"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"292","published-online":{"date-parts":[[2024]]},"reference":[{"key":"D3DT03155A\/cit1\/1","doi-asserted-by":"crossref","first-page":"2227","DOI":"10.1021\/cr040653o","volume":"105","author":"Abu-omar","year":"2005","journal-title":"Chem. Rev."},{"key":"D3DT03155A\/cit2\/1","doi-asserted-by":"crossref","first-page":"484","DOI":"10.1021\/ar700066p","volume":"40","author":"Krebs","year":"2007","journal-title":"Acc. Chem. Res."},{"key":"D3DT03155A\/cit3\/1","doi-asserted-by":"crossref","first-page":"84","DOI":"10.1016\/j.cbpa.2009.02.028","volume":"13","author":"Green","year":"2009","journal-title":"Curr. Opin. Chem. Biol."},{"key":"D3DT03155A\/cit4\/1","doi-asserted-by":"crossref","first-page":"932","DOI":"10.1021\/cr9002193","volume":"110","author":"De Montellano","year":"2010","journal-title":"Chem. Rev."},{"key":"D3DT03155A\/cit5\/1","doi-asserted-by":"crossref","first-page":"1154","DOI":"10.1021\/ar100038u","volume":"43","author":"Shaik","year":"2010","journal-title":"Acc. Chem. Res."},{"key":"D3DT03155A\/cit6\/1","doi-asserted-by":"crossref","first-page":"36","DOI":"10.1021\/ar100093z","volume":"44","author":"Mayer","year":"2011","journal-title":"Acc. Chem. Res."},{"key":"D3DT03155A\/cit7\/1","doi-asserted-by":"crossref","first-page":"1606","DOI":"10.1055\/s-0033-1339299","author":"Wang","year":"2013","journal-title":"Synlett"},{"key":"D3DT03155A\/cit8\/1","doi-asserted-by":"crossref","first-page":"6961","DOI":"10.1021\/cr100085k","volume":"110","author":"Warren","year":"2010","journal-title":"Chem. Rev."},{"key":"D3DT03155A\/cit9\/1","doi-asserted-by":"crossref","first-page":"1060","DOI":"10.1021\/cr900269x","volume":"110","author":"Gunay","year":"2010","journal-title":"Chem. Rev."},{"key":"D3DT03155A\/cit10\/1","doi-asserted-by":"crossref","first-page":"114","DOI":"10.1016\/j.cbpa.2009.02.008","volume":"13","author":"Stone","year":"2009","journal-title":"Curr. Opin. Chem. Biol."},{"key":"D3DT03155A\/cit11\/1","doi-asserted-by":"crossref","first-page":"414","DOI":"10.1016\/j.ccr.2012.08.002","volume":"257","author":"McDonald","year":"2013","journal-title":"Coord. Chem. Rev."},{"key":"D3DT03155A\/cit12\/1","doi-asserted-by":"crossref","first-page":"722","DOI":"10.1021\/ja509465w","volume":"137","author":"Mandal","year":"2015","journal-title":"J. Am. Chem. Soc."},{"key":"D3DT03155A\/cit13\/1","doi-asserted-by":"crossref","first-page":"3946","DOI":"10.1002\/anie.201411309","volume":"54","author":"Mai","year":"2015","journal-title":"Angew. Chem., Int. Ed."},{"key":"D3DT03155A\/cit14\/1","doi-asserted-by":"crossref","first-page":"213397","DOI":"10.1016\/j.ccr.2020.213397","volume":"419","author":"Kumar","year":"2020","journal-title":"Coord. Chem. Rev."},{"key":"D3DT03155A\/cit15\/1","doi-asserted-by":"crossref","first-page":"5916","DOI":"10.1002\/chem.201904975","volume":"26","author":"Park","year":"2020","journal-title":"Chem. \u2013 Eur. J."},{"key":"D3DT03155A\/cit16\/1","doi-asserted-by":"crossref","first-page":"19181","DOI":"10.1073\/pnas.0709471104","volume":"104","author":"Sastri","year":"2007","journal-title":"Proc. Natl. Acad. Sci. U. S. A."},{"key":"D3DT03155A\/cit17\/1","doi-asserted-by":"crossref","first-page":"1740","DOI":"10.1002\/chem.200701739","volume":"14","author":"Hirao","year":"2008","journal-title":"Chem. \u2013 Eur. J."},{"key":"D3DT03155A\/cit18\/1","doi-asserted-by":"crossref","first-page":"1146","DOI":"10.1021\/ar400258p","volume":"47","author":"Nam","year":"2014","journal-title":"Acc. Chem. Res."},{"key":"D3DT03155A\/cit19\/1","doi-asserted-by":"crossref","first-page":"11876","DOI":"10.1021\/ja204008u","volume":"133","author":"Hong","year":"2011","journal-title":"J. Am. Chem. Soc."},{"key":"D3DT03155A\/cit20\/1","doi-asserted-by":"crossref","first-page":"13542","DOI":"10.1021\/ja507346t","volume":"136","author":"Sahu","year":"2014","journal-title":"J. Am. Chem. Soc."},{"key":"D3DT03155A\/cit21\/1","doi-asserted-by":"crossref","first-page":"10590","DOI":"10.1021\/ja402688t","volume":"135","author":"Sahu","year":"2013","journal-title":"J. Am. Chem. Soc."},{"key":"D3DT03155A\/cit22\/1","doi-asserted-by":"crossref","first-page":"1037","DOI":"10.1126\/science.299.5609.1037","volume":"299","author":"Rohde","year":"2003","journal-title":"Science"},{"key":"D3DT03155A\/cit23\/1","doi-asserted-by":"crossref","first-page":"1000","DOI":"10.1126\/science.1119092","volume":"310","author":"Bukowski","year":"2005","journal-title":"Science"},{"key":"D3DT03155A\/cit24\/1","doi-asserted-by":"crossref","first-page":"493","DOI":"10.1021\/ar700024g","volume":"40","author":"Que","year":"2007","journal-title":"Acc. Chem. Res."},{"key":"D3DT03155A\/cit25\/1","doi-asserted-by":"crossref","first-page":"522","DOI":"10.1021\/ar700027f","volume":"40","author":"Nam","year":"2007","journal-title":"Acc. Chem. Res."},{"key":"D3DT03155A\/cit26\/1","doi-asserted-by":"crossref","first-page":"2443","DOI":"10.1021\/acs.accounts.5b00244","volume":"48","author":"Puri","year":"2015","journal-title":"Acc. Chem. Res."},{"key":"D3DT03155A\/cit27\/1","doi-asserted-by":"crossref","first-page":"2014","DOI":"10.1021\/acs.accounts.8b00299","volume":"51","author":"Nam","year":"2018","journal-title":"Acc. Chem. Res."},{"key":"D3DT03155A\/cit28\/1","doi-asserted-by":"crossref","first-page":"25","DOI":"10.1016\/j.ccr.2016.07.006","volume":"334","author":"Ray","year":"2017","journal-title":"Coord. Chem. Rev."},{"key":"D3DT03155A\/cit29\/1","doi-asserted-by":"crossref","first-page":"7632","DOI":"10.1002\/anie.201600507","volume":"55","author":"Engelmann","year":"2016","journal-title":"Angew. Chem., Int. Ed."},{"key":"D3DT03155A\/cit30\/1","doi-asserted-by":"crossref","first-page":"15809","DOI":"10.1021\/ja065365j","volume":"128","author":"De Visser","year":"2006","journal-title":"J. Am. Chem. Soc."},{"key":"D3DT03155A\/cit31\/1","doi-asserted-by":"crossref","first-page":"381","DOI":"10.1002\/ange.200603414","volume":"119","author":"Seo","year":"2007","journal-title":"Angew. Chem."},{"key":"D3DT03155A\/cit32\/1","doi-asserted-by":"crossref","first-page":"14839","DOI":"10.1038\/ncomms14839","volume":"8","author":"Wang","year":"2017","journal-title":"Nat. Commun."},{"key":"D3DT03155A\/cit33\/1","doi-asserted-by":"crossref","first-page":"954","DOI":"10.1142\/S1088424613500661","volume":"17","author":"De Visser","year":"2013","journal-title":"J. Porphyrins Phthalocyanines"},{"key":"D3DT03155A\/cit34\/1","doi-asserted-by":"crossref","first-page":"8623","DOI":"10.1021\/jacs.5b04787","volume":"137","author":"Dhuri","year":"2015","journal-title":"J. Am. Chem. Soc."},{"key":"D3DT03155A\/cit35\/1","doi-asserted-by":"crossref","first-page":"18238","DOI":"10.1021\/ja908712a","volume":"131","author":"Siegbahn","year":"2009","journal-title":"J. Am. Chem. Soc."},{"key":"D3DT03155A\/cit36\/1","doi-asserted-by":"crossref","first-page":"117","DOI":"10.1021\/ja982290d","volume":"2","author":"Siegbahn","year":"1999","journal-title":"J. Am. Chem. Soc."},{"key":"D3DT03155A\/cit37\/1","doi-asserted-by":"crossref","first-page":"2123","DOI":"10.1002\/ange.201409476","volume":"127","author":"Barman","year":"2015","journal-title":"Angew. Chem."},{"key":"D3DT03155A\/cit38\/1","doi-asserted-by":"crossref","first-page":"7459","DOI":"10.1002\/ange.201100588","volume":"123","author":"Shi","year":"2011","journal-title":"Angew. Chem."},{"key":"D3DT03155A\/cit39\/1","doi-asserted-by":"crossref","first-page":"8366","DOI":"10.1002\/ange.201000819","volume":"122","author":"Sawant","year":"2010","journal-title":"Angew. Chem."},{"key":"D3DT03155A\/cit40\/1","doi-asserted-by":"crossref","first-page":"5378","DOI":"10.1039\/c3cc00244f","volume":"49","author":"Leto","year":"2013","journal-title":"Chem. Commun."},{"key":"D3DT03155A\/cit41\/1","doi-asserted-by":"crossref","first-page":"9186","DOI":"10.1021\/ja403965h","volume":"135","author":"Yoon","year":"2013","journal-title":"J. Am. Chem. Soc."},{"key":"D3DT03155A\/cit42\/1","doi-asserted-by":"crossref","first-page":"13","DOI":"10.1021\/acscentsci.8b00698","volume":"5","author":"Guo","year":"2019","journal-title":"ACS Cent. Sci."},{"key":"D3DT03155A\/cit43\/1","doi-asserted-by":"crossref","first-page":"20088","DOI":"10.1021\/ja208523u","volume":"133","author":"Wu","year":"2011","journal-title":"J. Am. Chem. Soc."},{"key":"D3DT03155A\/cit44\/1","doi-asserted-by":"crossref","first-page":"12187","DOI":"10.1021\/jacs.9b04496","volume":"141","author":"Guo","year":"2019","journal-title":"J. Am. Chem. Soc."},{"key":"D3DT03155A\/cit45\/1","doi-asserted-by":"crossref","first-page":"213443","DOI":"10.1016\/j.ccr.2020.213443","volume":"421","author":"Chen","year":"2020","journal-title":"Coord. Chem. Rev."},{"key":"D3DT03155A\/cit46\/1","doi-asserted-by":"crossref","first-page":"7780","DOI":"10.1021\/ic5013457","volume":"53","author":"Liu","year":"2014","journal-title":"Inorg. Chem."},{"key":"D3DT03155A\/cit47\/1","doi-asserted-by":"crossref","first-page":"645","DOI":"10.1021\/ic402831f","volume":"53","author":"Bin Cho","year":"2014","journal-title":"Inorg. Chem."},{"key":"D3DT03155A\/cit48\/1","doi-asserted-by":"crossref","first-page":"16727","DOI":"10.1039\/C6DT03024F","volume":"45","author":"Ishizuka","year":"2016","journal-title":"Dalton Trans."},{"key":"D3DT03155A\/cit49\/1","doi-asserted-by":"crossref","first-page":"214536","DOI":"10.1016\/j.ccr.2022.214536","volume":"466","author":"Ishizuka","year":"2022","journal-title":"Coord. Chem. Rev."},{"key":"D3DT03155A\/cit50\/1","doi-asserted-by":"crossref","first-page":"2958","DOI":"10.1002\/1521-3757(20010803)113:15<2958::AID-ANGE2958>3.0.CO;2-O","volume":"113","author":"Ogliaro","year":"2001","journal-title":"Angew. Chem."},{"key":"D3DT03155A\/cit51\/1","doi-asserted-by":"crossref","first-page":"2291","DOI":"10.1021\/ja0282487","volume":"125","author":"Sharma","year":"2003","journal-title":"J. Am. Chem. Soc."},{"key":"D3DT03155A\/cit52\/1","doi-asserted-by":"crossref","first-page":"16982","DOI":"10.1021\/jacs.0c05738","volume":"142","author":"Kojima","year":"2020","journal-title":"J. Am. Chem. Soc."},{"key":"D3DT03155A\/cit53\/1","doi-asserted-by":"crossref","first-page":"11692","DOI":"10.1021\/ja2037645","volume":"133","author":"Kojima","year":"2011","journal-title":"J. Am. Chem. Soc."},{"key":"D3DT03155A\/cit54\/1","doi-asserted-by":"crossref","first-page":"3421","DOI":"10.1039\/c2sc21195e","volume":"3","author":"Ohzu","year":"2012","journal-title":"Chem. Sci."},{"key":"D3DT03155A\/cit55\/1","doi-asserted-by":"crossref","first-page":"3356","DOI":"10.1002\/anie.200705880","volume":"47","author":"Dhuri","year":"2008","journal-title":"Angew. Chem., Int. Ed."},{"key":"D3DT03155A\/cit56\/1","doi-asserted-by":"crossref","first-page":"1311","DOI":"10.5012\/bkcs.2007.28.8.1311","volume":"28","author":"Seok","year":"2007","journal-title":"Bull. Korean Chem. Soc."},{"key":"D3DT03155A\/cit57\/1","doi-asserted-by":"crossref","first-page":"2094","DOI":"10.1021\/jacs.5b12077","volume":"138","author":"Mandal","year":"2016","journal-title":"J. Am. Chem. Soc."},{"key":"D3DT03155A\/cit58\/1","doi-asserted-by":"crossref","first-page":"746","DOI":"10.1021\/ja00237a019","volume":"109","author":"Roecker","year":"1987","journal-title":"J. Am. Chem. Soc."},{"key":"D3DT03155A\/cit59\/1","doi-asserted-by":"crossref","first-page":"3003","DOI":"10.5012\/bkcs.2011.32.8.3003","volume":"32","author":"Jo","year":"2011","journal-title":"Bull. Korean Chem. Soc."},{"key":"D3DT03155A\/cit60\/1","doi-asserted-by":"crossref","first-page":"1372","DOI":"10.1063\/1.464304","volume":"98","author":"Becke","year":"1993","journal-title":"J. Chem. Phys."},{"key":"D3DT03155A\/cit61\/1","doi-asserted-by":"crossref","first-page":"785","DOI":"10.1103\/PhysRevB.37.785","volume":"37","author":"Lee","year":"1988","journal-title":"Phys. Rev. B: Condens. Matter Mater. Phys."},{"key":"D3DT03155A\/cit62\/1","doi-asserted-by":"crossref","first-page":"2921","DOI":"10.1063\/1.430801","volume":"62","author":"Dill","year":"1975","journal-title":"J. Chem. Phys."},{"key":"D3DT03155A\/cit63\/1","doi-asserted-by":"crossref","first-page":"270","DOI":"10.1063\/1.448799","volume":"82","author":"Hay","year":"1985","journal-title":"J. Chem. Phys."},{"key":"D3DT03155A\/cit64\/1","doi-asserted-by":"crossref","first-page":"2610","DOI":"10.1021\/jz201224x","volume":"2","author":"Janardanan","year":"2011","journal-title":"J. Phys. Chem. Lett."},{"key":"D3DT03155A\/cit65\/1","doi-asserted-by":"crossref","first-page":"418","DOI":"10.1016\/0009-2614(82)80012-2","volume":"89","author":"Fuentealba","year":"1982","journal-title":"Chem. Phys. Lett."},{"key":"D3DT03155A\/cit66\/1","doi-asserted-by":"crossref","first-page":"2999","DOI":"10.1021\/cr9904009","volume":"105","author":"Tomasi","year":"2005","journal-title":"Chem. Rev."},{"key":"D3DT03155A\/cit68\/1","doi-asserted-by":"crossref","first-page":"872","DOI":"10.1038\/s41557-019-0319-5","volume":"11","author":"Falivene","year":"2019","journal-title":"Nat. Chem."},{"key":"D3DT03155A\/cit69\/1","doi-asserted-by":"crossref","first-page":"882","DOI":"10.1134\/S0022476619060027","volume":"60","author":"Massoud","year":"2019","journal-title":"J. Struct. Chem."},{"key":"D3DT03155A\/cit70\/1","doi-asserted-by":"crossref","first-page":"63","DOI":"10.1063\/1.1749610","volume":"3","author":"Eyring","year":"1935","journal-title":"J. Chem. Phys."},{"key":"D3DT03155A\/cit71\/1","doi-asserted-by":"crossref","first-page":"1303","DOI":"10.1103\/PhysRev.35.1303","volume":"35","author":"Eckart","year":"1930","journal-title":"Phys. Rev."},{"key":"D3DT03155A\/cit72\/1","doi-asserted-by":"crossref","first-page":"897","DOI":"10.1021\/ja9925094","volume":"122","author":"Maity","year":"2000","journal-title":"J. Am. Chem. Soc."},{"key":"D3DT03155A\/cit73\/1","doi-asserted-by":"crossref","first-page":"17969","DOI":"10.1039\/c1cp21691k","volume":"13","author":"Zhang","year":"2011","journal-title":"Phys. Chem. Chem. Phys."},{"key":"D3DT03155A\/cit74\/1","doi-asserted-by":"crossref","first-page":"11771","DOI":"10.1021\/jp075132u","volume":"111","author":"Vandeputte","year":"2007","journal-title":"J. Phys. Chem. A"},{"key":"D3DT03155A\/cit75\/1","doi-asserted-by":"crossref","first-page":"5853","DOI":"10.1063\/1.461606","volume":"95","author":"Gonzalez","year":"1991","journal-title":"J. Chem. Phys."},{"key":"D3DT03155A\/cit76\/1","doi-asserted-by":"crossref","first-page":"2154","DOI":"10.1063\/1.456010","volume":"90","author":"Gonzalez","year":"1989","journal-title":"J. Chem. Phys."},{"key":"D3DT03155A\/cit77\/1","doi-asserted-by":"crossref","first-page":"726","DOI":"10.1063\/1.1750107","volume":"5","author":"Wigner","year":"1937","journal-title":"J. Chem. Phys."},{"key":"D3DT03155A\/cit78\/1","doi-asserted-by":"crossref","first-page":"82","DOI":"10.1002\/jcc.23470","volume":"35","author":"Canneaux","year":"2014","journal-title":"J. Comput. Chem."},{"key":"D3DT03155A\/cit79\/1","doi-asserted-by":"crossref","first-page":"19","DOI":"10.1038\/nchem.943","volume":"3","author":"Shaik","year":"2011","journal-title":"Nat. Chem."},{"key":"D3DT03155A\/cit80\/1","doi-asserted-by":"crossref","first-page":"107","DOI":"10.1021\/acs.accounts.7b00442","volume":"51","author":"Mandal","year":"2018","journal-title":"Acc. Chem. Res."},{"key":"D3DT03155A\/cit81\/1","doi-asserted-by":"crossref","first-page":"9521","DOI":"10.1021\/jo051615n","volume":"70","author":"Brandi","year":"2005","journal-title":"J. Org. Chem."},{"key":"D3DT03155A\/cit82\/1","doi-asserted-by":"crossref","first-page":"13549","DOI":"10.1021\/acs.joc.9b01813","volume":"84","author":"Barbieri","year":"2019","journal-title":"J. Org. Chem."},{"key":"D3DT03155A\/cit83\/1","doi-asserted-by":"crossref","first-page":"5577","DOI":"10.1002\/chem.200802234","volume":"15","author":"De Visser","year":"2009","journal-title":"Chem. \u2013 Eur. J."},{"key":"D3DT03155A\/cit84\/1","doi-asserted-by":"crossref","first-page":"18705","DOI":"10.1021\/jacs.7b11300","volume":"139","author":"Klein","year":"2017","journal-title":"J. Am. Chem. Soc."}],"container-title":["Dalton Transactions"],"original-title":[],"language":"en","link":[{"URL":"http:\/\/pubs.rsc.org\/en\/content\/articlepdf\/2024\/DT\/D3DT03155A","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,7,7]],"date-time":"2026-07-07T18:20:06Z","timestamp":1783448406000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.rsc.org\/dt\/article\/53\/5\/2386-2394\/806434"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2024]]},"references-count":83,"journal-issue":{"issue":"5","published-print":{"date-parts":[[2024,1,30]]}},"URL":"https:\/\/doi.org\/10.1039\/d3dt03155a","relation":{},"ISSN":["1477-9226","1477-9234"],"issn-type":[{"value":"1477-9226","type":"print"},{"value":"1477-9234","type":"electronic"}],"subject":[],"published":{"date-parts":[[2024]]}}}