[1] Jilai Li*, Caiyun Geng,Thomas Weiske, Mingfei Zhou*, Jun Li*, Helmut Schwarz* Revisiting the Intriguing Electronic Features of the BeOBeC Carbyne and Some Isomers: A Quantum-Chemical Assessment Angew. Chem. Int. Ed.2020,59, 17261–17265.DOI: 10.1002/anie.202007990. [2] Jilai Li*, Caiyun Geng,Thomas Weiske, Helmut Schwarz* On the Crucial Role of Isolated Electronic States in the Thermal Reaction of ReC+with Dihydrogen Angew. Chem. Int. Ed.2020,59, 9370-9376.DOI: 10.1002/anie.202001599 Selected asHOT Paper [3] Jilai Li*, Caiyun Geng,Thomas Weiske, Helmut Schwarz* Counter-intuitive Gas-phase Reactivities of [V2]+and [V2O]+towards CO2Reduction: Insight from Electronic Structure Calculations Angew. Chem. Int. Ed.2020,59, 12308-12314.DOI: 10.1002/anie.202001223 Highlighted as theFrontispiecearticle [4] Caiyun Geng,Jilai Li*, Thomas Weiske, Helmut Schwarz* Complete Cleavage of the N≡N Triple Bond by Ta2N+viaDegenerate Ligand Exchange at Ambient Temperature: A Perfect Catalytic Cycle Proc. Natl. Acad. Sci. USA2019,116, 21416–21420.DOI: 10.1073/pnas.1913664116 [5] Caiyun Geng,Thomas Weiske,Jilai Li*, Sason Shaik*, Helmut Schwarz* Intrinsic Reactivity of Diatomic 3d Transition-Metal Carbides in the Thermal Activation of Methane: Striking Electronic Structure Effects J. Am. Chem. Soc.2019,141, 599-610.DOI: 10.1021/jacs.8b11739 [6] Caiyun Geng,Jilai Li*, Thomas Weiske, Helmut Schwarz* Ta2+Mediated Ammonia Synthesis from N2and H2at Ambient Temperature Proc. Natl. Acad. Sci. USA2018,115, 11680-11687.DOI: 10.1073/pnas.1814610115 [7] Caiyun Geng,Jilai Li*, Thomas Weiske, Helmut Schwarz* Thermal O–H Bond Activation of Water as Mediated by Heteronuclear [Al2Mg2O5]•+: Evidence for Oxygen-Atom Scrambling J. Am. Chem. Soc.2018,140, 9275-9281.DOI: 10.1021/jacs.8b05618 [8] Helmut Schwarz*, Sason Shaik*,Jilai Li* Electronic Effects on Room-Temperature, Gas-Phase C−H Bond Activations by Cluster Oxides and Metal Carbides: The Methane Challenge J. Am. Chem. Soc.2017,139, 17201–17212.DOI: 10.1021/jacs.7b10139 [9] Lei Yue,Jilai Li*, Shaodong Zhou, Xiaoyan Sun, Maria Schlangen, Sason Shaik*, Helmut Schwarz* Control of Product Distribution and Mechanism by Ligation and Electric Field in the Thermal Methane Activation Angew. Chem. Int. Ed.2017,56, 10219–10223.DOI: 10.1002/anie.201703485 Selected asVery Important Paper&Back Cover [10] Caiyun Geng,Jilai Li*, Thomas Weiske, Maria Schlangen, Sason Shaik*, Helmut Schwarz* Electrostatic and Charge-Induced Methane Activation by a Concerted Double C–H Bond Insertion J. Am. Chem. Soc.2017,139, 1684–1689.DOI:10.1021/jacs.6b12514 [10] Jilai Li,Shaodong Zhou, Maria Schlangen, Thomas Weiske, Helmut Schwarz* Hidden Hydride Transfer as a Decisive Mechanistic Step in the Reactions of the Unligated Gold Carbide [AuC]+with Methane Under Ambient Conditions Angew. Chem. Int. Ed.2016,55, 13072–13075.DOI: 10.1002/anie.201606707. [11] Jilai Li, Shaodong Zhou, Jun Zhang, Maria Schlangen, Dandamudi Usharani, Sason Shaik, Helmut Schwarz* Mechanistic Variants in Gas-phase Metal-oxide Mediated Activation of Methane at Ambient Conditions J. Am. Chem. Soc.2016,138, 11368–11377.DOI: 10.1021/jacs.1026b07246 Spotlighted,DOI: 10.1021/jacs.1026b09412 [13] Jilai Li, Shaodong Zhou, Jun Zhang, Maria Schlangen, Thomas Weiske, Dandamudi Usharani, Sason Shaik*, Helmut Schwarz* Electronic Origins of the Variable Efficiency of Room-Temperature Methane Activation by Homo- and Heteronuclear Cluster Oxide Cations [XYO2]+(X, Y = Al, Si, Mg): Competition between Proton-Coupled Electron Transfer versus Hydrogen-Atom Transfer J. Am. Chem. Soc.2016,138, 7973–7981.DOI: 10.1021/jacs.6b03798 [14] Jilai Li, Shaodong Zhou, Xiao-Nan Wu, Shiya Tang, Maria Schlangen, HelmutSchwarz* Onthe Mechanisms of Hydrogen-Atom Transfer from Water to the Heteronuclear Oxide Cluster [Ga2Mg2O5]•+: Remarkable Electronic Structure Effects Angew. Chem. Int. Ed.2015,54, 11861–11864.DOI: 10.1002/anie.201505336 [15] Jilai Li, Xiao-Nan Wu, Shaodong Zhou, Shiya Tang, Maria Schlangen,Helmut Schwarz* DistinctMechanistic Differences in the Hydrogen-Atom Transfer from Methane and Water by the Heteronuclear Oxide Cluster [Ga2MgO4]•+ Angew. Chem. Int. Ed.2015,54,12298–12302.DOI: 10.1002/anie.201584261 Highlighted asfrontispiecearticle [16] Jilai Li, Xiao-Nan Wu, Maria Schlangen, Shaodong Zhou, Patricio González-Navarrete, Shiya Tang, HelmutSchwarz* On the Role ofthe Electronic Structure of the Heteronuclear Oxide Cluster [Ga2Mg2O5]•+in the Thermal Activation of Methane and Ethane: An Unusual Doping Effect Angew. Chem. Int. Ed.2015,54, 5074-5078.DOI: 10.1002/anie.201412441 Selected asVIP |
