{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,7,2]],"date-time":"2026-07-02T05:37:35Z","timestamp":1782970655887,"version":"3.54.5"},"reference-count":67,"publisher":"Royal Society of Chemistry (RSC)","issue":"27","license":[{"start":{"date-parts":[[2025,6,10]],"date-time":"2025-06-10T00:00:00Z","timestamp":1749513600000},"content-version":"am","delay-in-days":526,"URL":"http:\/\/rsc.li\/journals-terms-of-use"}],"funder":[{"DOI":"10.13039\/501100015501","name":"Quy Doi moi sang tao Vingroup","doi-asserted-by":"publisher","award":["VinIF-2020-DA21"],"award-info":[{"award-number":["VinIF-2020-DA21"]}],"id":[{"id":"10.13039\/501100015501","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["rsc.org"],"crossmark-restriction":true},"short-container-title":["Phys. Chem. Chem. Phys."],"abstract":"<jats:p>\n                    The association between Mn\n                    <jats:sub>\n                      <jats:italic>x<\/jats:italic>\n                    <\/jats:sub>\n                    O\n                    <jats:sub>\n                      <jats:italic>y<\/jats:italic>\n                    <\/jats:sub>\n                    clusters and C\n                    <jats:sub>6<\/jats:sub>\n                    H\n                    <jats:sub>6<\/jats:sub>\n                    exhibits high affinity, particularly in the presence of Mn\n                    <jats:sub>2<\/jats:sub>\n                    O\n                    <jats:sub>3<\/jats:sub>\n                    , resulting in a notable decrease in the activation energy of the formation the main product\n                    <jats:italic>p<\/jats:italic>\n                    -benzoquinone of the reaction C\n                    <jats:sub>6<\/jats:sub>\n                    H\n                    <jats:sub>6<\/jats:sub>\n                    + O\n                    <jats:sub>2<\/jats:sub>\n                    .\n                  <\/jats:p>","DOI":"10.1039\/d3cp05207a","type":"journal-article","created":{"date-parts":[[2024,6,10]],"date-time":"2024-06-10T10:01:21Z","timestamp":1718013681000},"page":"18629-18648","update-policy":"https:\/\/doi.org\/10.1039\/rsc_crossmark_policy","source":"Crossref","is-referenced-by-count":2,"title":["A theoretical study of the oxidation of benzene by manganese oxide clusters: formation of quinone intermediates"],"prefix":"10.1039","volume":"26","author":[{"given":"Giang Huong Thi","family":"Vu","sequence":"first","affiliation":[{"name":"Faculty of Chemistry and Center for Computational Science, Hanoi National University of Education, Cau Giay, Hanoi, Vietnam"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Thuy Thi","family":"Phan","sequence":"additional","affiliation":[{"name":"Faculty of Chemistry, Vinh University, Vinh City, Vietnam"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-0386-191X","authenticated-orcid":false,"given":"Tho Huu","family":"Nguyen","sequence":"additional","affiliation":[{"name":"Faculty of Natural Sciences Education, Saigon University, Ho Chi Minh City, Vietnam"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Thang Minh","family":"Le","sequence":"additional","affiliation":[{"name":"School of Chemical Engineering, Hanoi University of Science and Technology, Hanoi, Vietnam"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-3803-0569","authenticated-orcid":false,"given":"Minh Tho","family":"Nguyen","sequence":"additional","affiliation":[{"name":"Laboratory for Chemical Computation and Modeling, Institute for Computational Science and Artificial Intelligence, Van Lang University, Ho Chi Minh City, Vietnam"},{"name":"Faculty of Applied Technology, School of Technology, Van Lang University, Ho Chi Minh City, Vietnam"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-6373-4691","authenticated-orcid":false,"given":"Hue Minh Thi","family":"Nguyen","sequence":"additional","affiliation":[{"name":"Faculty of Chemistry and Center for Computational Science, Hanoi National University of Education, Cau Giay, Hanoi, Vietnam"},{"name":"Institute of Natural Sciences, Hanoi National University of Education, Cau Giay, Hanoi, Vietnam"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"292","published-online":{"date-parts":[[2024]]},"reference":[{"issue":"4","key":"D3CP05207A\/cit1\/1","first-page":"695","volume":"13","author":"Zhu","year":"2023","journal-title":"Mixed Benzene Series VOCs\u2019 Degradation"},{"key":"D3CP05207A\/cit2\/1","first-page":"321","volume":"19","author":"Vishnetskaya","year":"2011","journal-title":"Chem. Sustainable Dev."},{"key":"D3CP05207A\/cit3\/1","doi-asserted-by":"crossref","first-page":"2233","DOI":"10.1134\/S003602440813013X","volume":"82","author":"Boikov","year":"2008","journal-title":"Russ. J. Phys. Chem. A"},{"key":"D3CP05207A\/cit4\/1","doi-asserted-by":"crossref","first-page":"55","DOI":"10.1007\/s13203-018-0199-4","volume":"8","author":"Montoya","year":"2018","journal-title":"Appl. Petrochemical Res."},{"key":"D3CP05207A\/cit5\/1","doi-asserted-by":"crossref","first-page":"1890","DOI":"10.1021\/acs.jpca.6b12144","volume":"121","author":"Zhou","year":"2017","journal-title":"J. Phys. Chem. A"},{"key":"D3CP05207A\/cit6\/1","doi-asserted-by":"crossref","first-page":"16","DOI":"10.1016\/j.apcata.2010.07.018","volume":"386","author":"Garcia","year":"2010","journal-title":"Appl. Catal., A"},{"key":"D3CP05207A\/cit7\/1","doi-asserted-by":"crossref","first-page":"12066","DOI":"10.1021\/jp301342f","volume":"116","author":"Genuino","year":"2012","journal-title":"J. Phys. Chem. C"},{"key":"D3CP05207A\/cit8\/1","doi-asserted-by":"crossref","first-page":"109841","DOI":"10.1016\/j.jece.2023.109841","volume":"11","author":"Gil-Barbarin","year":"2023","journal-title":"J. Environ. Chem. Eng."},{"key":"D3CP05207A\/cit9\/1","doi-asserted-by":"crossref","first-page":"199","DOI":"10.1007\/s10563-019-09268-2","volume":"23","author":"Guo","year":"2019","journal-title":"Catal. Surv. Asia"},{"key":"D3CP05207A\/cit10\/1","doi-asserted-by":"crossref","first-page":"727","DOI":"10.1039\/D2EM00436D","volume":"25","author":"Li","year":"2023","journal-title":"Environ. Sci. Process. Impacts"},{"key":"D3CP05207A\/cit11\/1","doi-asserted-by":"crossref","first-page":"2482","DOI":"10.1007\/s11356-019-07037-2","volume":"27","author":"Lyu","year":"2020","journal-title":"Environ. Sci. Pollut. Res."},{"key":"D3CP05207A\/cit12\/1","doi-asserted-by":"crossref","first-page":"2100","DOI":"10.1039\/C9CY02347J","volume":"10","author":"Zhu","year":"2020","journal-title":"Catal. Sci. Technol."},{"key":"D3CP05207A\/cit13\/1","doi-asserted-by":"crossref","first-page":"121443","DOI":"10.1016\/j.fuel.2021.121443","volume":"304","author":"Liu","year":"2021","journal-title":"Fuel"},{"key":"D3CP05207A\/cit14\/1","doi-asserted-by":"crossref","first-page":"125192","DOI":"10.1016\/j.cej.2020.125192","volume":"396","author":"Wang","year":"2020","journal-title":"Chem. Eng. J."},{"key":"D3CP05207A\/cit15\/1","doi-asserted-by":"crossref","first-page":"239","DOI":"10.1016\/j.apcatb.2013.01.061","volume":"136\u2013137","author":"Rezaei","year":"2013","journal-title":"Appl. Catal., B"},{"key":"D3CP05207A\/cit16\/1","doi-asserted-by":"crossref","first-page":"4207","DOI":"10.1021\/jp054288w","volume":"110","author":"Reed","year":"2006","journal-title":"J. Phys. Chem. B"},{"key":"D3CP05207A\/cit17\/1","doi-asserted-by":"crossref","first-page":"277","DOI":"10.1016\/j.apcatb.2014.08.012","volume":"163","author":"Piumetti","year":"2015","journal-title":"Appl. Catal., B"},{"key":"D3CP05207A\/cit18\/1","doi-asserted-by":"crossref","first-page":"180","DOI":"10.1016\/j.apcatb.2010.05.027","volume":"98","author":"Kim","year":"2010","journal-title":"Appl. Catal., B"},{"key":"D3CP05207A\/cit19\/1","doi-asserted-by":"crossref","first-page":"12252","DOI":"10.1021\/acs.iecr.1c02288","volume":"60","author":"Ghavami","year":"2021","journal-title":"Ind. Eng. Chem. Res."},{"key":"D3CP05207A\/cit20\/1","doi-asserted-by":"crossref","first-page":"53","DOI":"10.1007\/s12209-021-00308-5","volume":"28","author":"Li","year":"2022","journal-title":"Trans. Tianjin Univ."},{"key":"D3CP05207A\/cit21\/1","doi-asserted-by":"crossref","first-page":"2544","DOI":"10.1039\/C3TA13847J","volume":"2","author":"Tang","year":"2014","journal-title":"J. Mater. Chem. A"},{"key":"D3CP05207A\/cit22\/1","first-page":"1","volume":"263","author":"Huang","year":"2021","journal-title":"Chemosphere"},{"issue":"9","key":"D3CP05207A\/cit23\/1","doi-asserted-by":"crossref","first-page":"726","DOI":"10.3390\/catal9090726","volume":"9","author":"Wang","year":"2019","journal-title":"Catalysts"},{"key":"D3CP05207A\/cit24\/1","doi-asserted-by":"crossref","first-page":"1122","DOI":"10.1016\/j.cej.2019.04.218","volume":"372","author":"Zhou","year":"2019","journal-title":"Chem. Eng. J."},{"key":"D3CP05207A\/cit25\/1","doi-asserted-by":"crossref","first-page":"293","DOI":"10.1289\/ehp.93100293","volume":"100","author":"Snyder","year":"1993","journal-title":"Environ. Health Perspect."},{"key":"D3CP05207A\/cit26\/1","doi-asserted-by":"crossref","first-page":"161","DOI":"10.1080\/00102207908946877","volume":"19","author":"Santoro","year":"1979","journal-title":"Combust. Sci. Technol."},{"key":"D3CP05207A\/cit27\/1","doi-asserted-by":"crossref","first-page":"393","DOI":"10.1080\/01919510903157879","volume":"31","author":"Wen","year":"2009","journal-title":"Ozone: Sci. Eng."},{"key":"D3CP05207A\/cit28\/1","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1038\/s41598-020-79139-8","volume":"11","author":"Guerra","year":"2021","journal-title":"Sci. Rep."},{"key":"D3CP05207A\/cit29\/1","doi-asserted-by":"crossref","first-page":"16900","DOI":"10.1039\/C9RA03048D","volume":"9","author":"Li","year":"2019","journal-title":"RSC Adv."},{"key":"D3CP05207A\/cit30\/1","doi-asserted-by":"crossref","first-page":"852","DOI":"10.1021\/jz200262m","volume":"2","author":"Maeda","year":"2011","journal-title":"J. Phys. Chem. Lett."},{"key":"D3CP05207A\/cit31\/1","doi-asserted-by":"crossref","first-page":"5942","DOI":"10.1166\/jnn.2012.6411","volume":"12","author":"Park","year":"2012","journal-title":"J. Nanosci. Nanotechnol."},{"key":"D3CP05207A\/cit32\/1","first-page":"571","volume":"2","author":"Mehl","year":"2009","journal-title":"Fall Tech. Meet. West. States Sect. Combust. Inst. 2009, WSS\/CI 2009 Fall Meet."},{"key":"D3CP05207A\/cit33\/1","doi-asserted-by":"crossref","first-page":"313","DOI":"10.1016\/S0016-2361(97)00192-0","volume":"77","author":"Chai","year":"1998","journal-title":"Fuel"},{"issue":"8","key":"D3CP05207A\/cit34\/1","doi-asserted-by":"crossref","first-page":"084307","DOI":"10.1063\/1.4819059","volume":"139","author":"Yin","year":"2013","journal-title":"J. Chem. Phys."},{"key":"D3CP05207A\/cit35\/1","first-page":"1","volume":"5","author":"Wang","year":"2015","journal-title":"Sci. Rep."},{"key":"D3CP05207A\/cit36\/1","doi-asserted-by":"crossref","first-page":"14889","DOI":"10.1039\/D0CP01951H","volume":"22","author":"Molavi","year":"2020","journal-title":"Phys. Chem. Chem. Phys."},{"key":"D3CP05207A\/cit37\/1","doi-asserted-by":"crossref","first-page":"239","DOI":"10.1046\/j.1570-7458.2002.00982.x","volume":"103","author":"Grandgirard","year":"2002","journal-title":"Entomol. Exp. Appl."},{"key":"D3CP05207A\/cit38\/1","doi-asserted-by":"crossref","first-page":"138361","DOI":"10.1016\/j.cplett.2021.138361","volume":"767","author":"Molavi","year":"2021","journal-title":"Chem. Phys. Lett."},{"key":"D3CP05207A\/cit39\/1","first-page":"333","volume":"33","author":"Fellah","year":"2009","journal-title":"Turkish J. Chem"},{"key":"D3CP05207A\/cit40\/1","doi-asserted-by":"crossref","first-page":"113286","DOI":"10.1016\/j.comptc.2021.113286","volume":"1201","author":"Du","year":"2021","journal-title":"Comput. Theor. Chem."},{"key":"D3CP05207A\/cit41\/1","doi-asserted-by":"crossref","first-page":"947","DOI":"10.1039\/B915590B","volume":"12","author":"Xie","year":"2010","journal-title":"Phys. Chem. Chem. Phys."},{"key":"D3CP05207A\/cit42\/1","doi-asserted-by":"crossref","first-page":"484","DOI":"10.1016\/j.apsusc.2018.04.157","volume":"450","author":"Su","year":"2018","journal-title":"Appl. Surf. Sci."},{"key":"D3CP05207A\/cit43\/1","doi-asserted-by":"crossref","first-page":"258","DOI":"10.1016\/j.fuproc.2017.11.026","volume":"171","author":"Shen","year":"2018","journal-title":"Fuel Process. Technol."},{"key":"D3CP05207A\/cit44\/1","doi-asserted-by":"crossref","first-page":"182","DOI":"10.1021\/jp108847f","volume":"115","author":"Yuan","year":"2011","journal-title":"J. Phys. Chem. A"},{"key":"D3CP05207A\/cit45\/1","doi-asserted-by":"crossref","first-page":"679","DOI":"10.1063\/1674-0068\/26\/06\/679-686","volume":"26","author":"Jia","year":"2013","journal-title":"Chin. J. Chem. Phys."},{"key":"D3CP05207A\/cit47\/1","doi-asserted-by":"crossref","first-page":"3865","DOI":"10.1103\/PhysRevLett.77.3865","volume":"77","author":"Perdew","year":"1996","journal-title":"Phys. Rev. Lett."},{"key":"D3CP05207A\/cit48\/1","doi-asserted-by":"crossref","first-page":"2197","DOI":"10.1021\/acs.jpclett.6b00780","volume":"7","author":"Smith","year":"2016","journal-title":"J. Phys. Chem. Lett."},{"key":"D3CP05207A\/cit49\/1","doi-asserted-by":"crossref","first-page":"575","DOI":"10.1039\/C4CP02341B","volume":"17","author":"Ramos-Berdullas","year":"2015","journal-title":"Phys. Chem. Chem. Phys."},{"key":"D3CP05207A\/cit50\/1","first-page":"1","author":"Ichibha","year":"2019","unstructured":"T.Ichibha ,  O.Srihakulung ,  G.Chao ,  A. T.Hanindriyo ,  L.Lawtrakul ,  K.Hongo  and  R.Maezono ,  Importance of VdW and Long-Range Exchange Interactions to DFT-Predicted Docking Energies between Plumbagin and Cyclodextrins ,  2019 ,  19"},{"key":"D3CP05207A\/cit52\/1","doi-asserted-by":"crossref","first-page":"1873","DOI":"10.1021\/cr00031a007","volume":"94","author":"van Duijneveldt","year":"1994","journal-title":"Chem. Rev."},{"key":"D3CP05207A\/cit53\/1","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1007\/s00214-014-1502-9","volume":"133","author":"Buimaga-Iarinca","year":"2014","journal-title":"Theor. Chem. Acc."},{"key":"D3CP05207A\/cit54\/1","doi-asserted-by":"crossref","first-page":"683","DOI":"10.1038\/371683a0","volume":"371","author":"Silvi","year":"1994","journal-title":"Nature"},{"key":"D3CP05207A\/cit55\/1","doi-asserted-by":"crossref","first-page":"580","DOI":"10.1002\/jcc.22885","volume":"33","author":"Lu","year":"2012","journal-title":"J. Comput. Chem."},{"key":"D3CP05207A\/cit56\/1","doi-asserted-by":"crossref","first-page":"33","DOI":"10.1016\/0263-7855(96)00018-5","volume":"14","author":"Humphrey","year":"1996","journal-title":"J. Mol. Graph."},{"key":"D3CP05207A\/cit57\/1","doi-asserted-by":"crossref","first-page":"735","DOI":"10.1063\/1.449486","volume":"83","author":"Reed","year":"1985","journal-title":"J. Chem. Phys."},{"key":"D3CP05207A\/cit58\/1","doi-asserted-by":"crossref","first-page":"400","DOI":"10.1016\/0009-2614(96)00469-1","volume":"256","author":"De Proft","year":"1996","journal-title":"Chem. Phys. Lett."},{"key":"D3CP05207A\/cit59\/1","doi-asserted-by":"crossref","first-page":"5708","DOI":"10.1021\/ja00279a008","volume":"108","author":"Yang","year":"1986","journal-title":"J. Am. Chem. Soc."},{"key":"D3CP05207A\/cit60\/1","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1063\/1.4962236","volume":"145","author":"Pek\u00f6z","year":"2016","journal-title":"J. Chem. Phys."},{"key":"D3CP05207A\/cit61\/1","doi-asserted-by":"crossref","first-page":"871","DOI":"10.1023\/A:1011625728803","volume":"37","author":"Batsanov","year":"2001","journal-title":"Inorg. Mater."},{"key":"D3CP05207A\/cit62\/1","first-page":"1625","volume":"68","author":"Kr\u00e1lik","year":"2014","journal-title":"Chem. Pap."},{"key":"D3CP05207A\/cit63\/1","doi-asserted-by":"crossref","first-page":"1527","DOI":"10.1007\/s12039-016-1172-3","volume":"128","author":"Kumar","year":"2016","journal-title":"J. Chem. Sci."},{"key":"D3CP05207A\/cit64\/1","doi-asserted-by":"crossref","first-page":"160","DOI":"10.1016\/j.molcata.2016.01.023","volume":"415","author":"Li","year":"2016","journal-title":"J. Mol. Catal. A: Chem."},{"key":"D3CP05207A\/cit65\/1","doi-asserted-by":"crossref","first-page":"213","DOI":"10.1039\/C6CY02141G","volume":"7","author":"Liu","year":"2017","journal-title":"Catal. Sci. Technol."},{"key":"D3CP05207A\/cit66\/1","doi-asserted-by":"crossref","first-page":"118150","DOI":"10.1016\/j.apcatb.2019.118150","volume":"260","author":"Yang","year":"2020","journal-title":"Appl. Catal., B"},{"key":"D3CP05207A\/cit67\/1","doi-asserted-by":"crossref","first-page":"170","DOI":"10.1016\/S0009-2614(98)00036-0","volume":"285","author":"Espinosa","year":"1998","journal-title":"Chem. Phys. Lett."},{"key":"D3CP05207A\/cit68\/1","doi-asserted-by":"crossref","first-page":"221","DOI":"10.1016\/j.molcata.2015.07.024","volume":"408","author":"Zeng","year":"2015","journal-title":"J. Mol. Catal. A: Chem."},{"key":"D3CP05207A\/cit69\/1","doi-asserted-by":"crossref","first-page":"6780","DOI":"10.1039\/D0CY00691B","volume":"10","author":"Lee","year":"2020","journal-title":"Catal. Sci. Technol."}],"container-title":["Physical Chemistry Chemical Physics"],"original-title":[],"language":"en","link":[{"URL":"http:\/\/pubs.rsc.org\/en\/content\/articlepdf\/2024\/CP\/D3CP05207A","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,7,2]],"date-time":"2026-07-02T04:25:02Z","timestamp":1782966302000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.rsc.org\/cp\/article\/26\/27\/18629-18648\/803005"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2024]]},"references-count":67,"journal-issue":{"issue":"27","published-print":{"date-parts":[[2024,7,10]]}},"URL":"https:\/\/doi.org\/10.1039\/d3cp05207a","relation":{},"ISSN":["1463-9076","1463-9084"],"issn-type":[{"value":"1463-9076","type":"print"},{"value":"1463-9084","type":"electronic"}],"subject":[],"published":{"date-parts":[[2024]]}}}