{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"submitter":["Zhang Y"],"funding":["Division of Chemistry","Fundamental Research Funds for the Provincial Universities of Zhejiang","National Natural Science Foundation of China","Province-Ministry Co-Construct State Key Laboratory of Green Chemistry-Synthesis Technology at Zhejiang University of Technology","National Institute of General Medical Sciences","NIGMS NIH HHS"],"pagination":["17176-17186"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC12442840"],"repository":["biostudies-literature"],"omics_type":["Unknown"],"volume":["89(23)"],"pubmed_abstract":["The mechanism of the dirhodium-catalyzed combined C-H functionalization/Cope rearrangement (CH/Cope) reaction discovered by the Davies group has been investigated with density functional theory (DFT) calculations and quasi-classical molecular dynamics (MD) simulations. Computations from the Davies group previously showed that there is a post-transition state bifurcation leading to a direct CH reaction and also to the CH/Cope product. While this work was in preparation, the Tantillo group and the Ess group independently reported quantum mechanical and molecular dynamics studies on the dirhodium-tetracarboxylate-catalyzed diazoester CH/Cope and CH insertion reactions with 1,3-cyclohexadiene and 1,4-cyclohexadiene, respectively. The Tantillo group cited \"dynamic mismatching\" to explain the or"],"journal":["The Journal of organic chemistry"],"pubmed_title":["Molecular Dynamics of the Davies Ambimodal C-H Functionalization/Cope Rearrangement Reaction."],"pmcid":["PMC12442840"],"funding_grant_id":["22371256","22138011","21978272","RF-C2022006","CHE-2153972","R01 GM099142","GM099142"],"pubmed_authors":["Yang YF","Davies HML","Zhang Y","Cao C","Houk KN","She Y"],"additional_accession":[]},"is_claimable":false,"name":"Molecular Dynamics of the Davies Ambimodal C-H Functionalization/Cope Rearrangement Reaction.","description":"The mechanism of the dirhodium-catalyzed combined C-H functionalization/Cope rearrangement (CH/Cope) reaction discovered by the Davies group has been investigated with density functional theory (DFT) calculations and quasi-classical molecular dynamics (MD) simulations. Computations from the Davies group previously showed that there is a post-transition state bifurcation leading to a direct CH reaction and also to the CH/Cope product. While this work was in preparation, the Tantillo group and the Ess group independently reported quantum mechanical and molecular dynamics studies on the dirhodium-tetracarboxylate-catalyzed diazoester CH/Cope and CH insertion reactions with 1,3-cyclohexadiene and 1,4-cyclohexadiene, respectively. The Tantillo group cited \"dynamic mismatching\" to explain the or","dates":{"release":"2024-01-01T00:00:00Z","publication":"2024 Dec","modification":"2026-06-03T12:08:24.022Z","creation":"2026-04-27T03:11:18.222Z"},"accession":"S-EPMC12442840","cross_references":{"pubmed":["39560671"],"doi":["10.1021/acs.joc.4c01682"]}}