Jimin Yang
Dalian University of Technology
Cleavage (embryo)Computational chemistrySolvationReactivity (chemistry)Medicinal chemistryCopolymerCatalysisChemistryAminationSteric effectsDiimineMethyl acrylateVinyl bromideDecarboxylationProtonationPalladiumOlefin fiberMetalCatalytic cycleLigandOxidative addition
12Publications
3H-index
24Citations
Publications 11
Newest
#1Deng Pan (DUT: Dalian University of Technology)
#2Gen Luo (Anda: Anhui University)H-Index: 13
Last. Yi Luo (DUT: Dalian University of Technology)H-Index: 26
view all 5 authors...
Computational studies on Ir(III)-catalyzed intermolecular branch-selective allylic C–H amination of terminal olefins with methyl dioxazolone have been carried out to investigate the mechanism, including the origins of regioselectivity and catalytic activity difference. The result suggests that the reaction proceeds through generation of active species, alkene coordination, allylic C–H activation, decarboxylation, migratory insertion, and protodemetalation. The presence of AgNTf2 could thermodyna...
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#1Pan Wang (DUT: Dalian University of Technology)H-Index: 1
#2Gen Luo (Anda: Anhui University)H-Index: 13
Last. Yi Luo (DUT: Dalian University of Technology)H-Index: 26
view all 6 authors...
The synthesis of multisubstituted 1-aminoindanes through catalyst-controlled diastereodivergent [3 + 2] annulation of aromatic imines with alkenes is of great interest and importance. An understanding of the exact reaction mechanism, especially for the origin of diastereoselectivity, is an essential aspect for further development of such reactions. In this study, density functional theory calculations have been carried out on the rare-earth-catalyzed diastereodivergent [3 + 2] annulation of benz...
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#1Ce Liang (DUT: Dalian University of Technology)
#2Jimin Yang (DUT: Dalian University of Technology)H-Index: 3
Last. Yi Luo (DUT: Dalian University of Technology)H-Index: 26
view all 4 authors...
Abstract The performance of density functionals has been tested for the insertions of ethylene, methyl acrylate (MA), and vinyl bromide (VB) catalyzed by α-diimine palladium complexes. By screening 67 density functionals and comparing with experimental data, 7 hybrid GGA and 4 hybrid meta-GGA functionals showed better performance in the insertions of both ethylene and MA, and could be therefore suitable for ethylene-MA copolymerization. Meanwhile, three GGA (PW91PW91, HCTH, HCTH407), two meta-GG...
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#1Yang Yu (DUT: Dalian University of Technology)H-Index: 3
#2Gen Luo (Anda: Anhui University)H-Index: 13
Last. Yi Luo (DUT: Dalian University of Technology)H-Index: 26
view all 4 authors...
3 CitationsSource
#1Takanori ShimaH-Index: 21
#2Jimin Yang (DUT: Dalian University of Technology)H-Index: 3
Last. Zhaomin Hou (DUT: Dalian University of Technology)H-Index: 77
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Activation of dinitrogen (N2) by well-defined metal hydrides is of much interest and importance, but studies in this area have remained limited to date. We report here N2 activation and hydrogenati...
6 CitationsSource
#1Yang Yu (DUT: Dalian University of Technology)H-Index: 3
#2Gen Luo (Anda: Anhui University)H-Index: 13
Last. Yi Luo (DUT: Dalian University of Technology)H-Index: 26
view all 4 authors...
A comprehensive DFT study has been performed on the mechanism of Rh-catalysed C‒H amination of N-arylbenzamide with N-chloromorpholine. The catalytic cycle starting from the N‒H deprotonation of N-arylbenzamide was ruled out due to the inconsistence between the calculated and experimentally observed rate-determining step. Instead, the CsOAc induced pre-deprotonated form of N-arylbenzamide participates in the catalytic cycle. The reaction then goes through C‒H activation via concerted-metalation ...
2 CitationsSource
#1Jimin Yang (DUT: Dalian University of Technology)H-Index: 3
#2Gen Luo (DUT: Dalian University of Technology)H-Index: 13
Last. Yi Luo (DUT: Dalian University of Technology)H-Index: 26
view all 6 authors...
A “two-state reactivity” scenario has been computationally disclosed for dinitrogen activation by a diniobium tetrahydride. Remarkably, it is revealed that alkali metal cations play a crucial role ...
3 CitationsSource
#1Yu Cao (DUT: Dalian University of Technology)H-Index: 1
#2Wuding Sun (DUT: Dalian University of Technology)H-Index: 1
Last. Yi Luo (DUT: Dalian University of Technology)H-Index: 26
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A new mechanism of La-catalyzed amidation of N-methylbenzylamine with p-chlorobenzaldehyde has been computationally proposed, where L2La[NR1R2] (I) rather than previously proposed L2La[OCHRNR1R2] (II) is the catalytically active species. Interestingly, the side-product alcohol acting as a proton relay to reduce reaction energy barrier could participate in the regeneration of I. Besides, DFT calculations suggest that an addition of alcohol additive into the initial reaction system could accelerat...
2 CitationsSource
#1Yang Yu (DUT: Dalian University of Technology)H-Index: 3
#2Gen Luo (DUT: Dalian University of Technology)H-Index: 13
Last. Yi Luo (DUT: Dalian University of Technology)H-Index: 26
view all 4 authors...
Theoretical calculations have been performed to gain deeper understanding on the mechanism of Cp*Co(III)-catalysed C(sp3)–H amination of 8-methylquinoline with phenyl-1,4,2-dioxazol-5-one. The result suggests that the additive AgSbF6 could thermodynamically facilitate the generation of catalytically active species Cp*Co(OPiv)+. The subsequent catalytic cycle involves sequential external base assisted C(sp3)–H activation, decarboxylation, nitrene insertion, and protonation. Importantly, a remarka...
8 CitationsSource
#1Jimin Yang (DUT: Dalian University of Technology)H-Index: 3
#2Yang Yu (DUT: Dalian University of Technology)H-Index: 3
Last. Yi Luo (DUT: Dalian University of Technology)H-Index: 26
view all 4 authors...
2-Methoxyethylaminobis(phenolate)yttrium complexes Y(ONOOtBu)(Nu)(THF) have unique catalytic activity and selectivity toward the ring-opening polymerization (ROP) of β-butyrolactone (BBL). Some of them also showed activity toward the group-transfer polymerization (GTP) of Michael-type monomers. These complexes with various nucleophilic ligands (Nu = CH2SiMe3, 1a; N(SiHMe2)2, 1b; OiPr, 1c) showed discrepant activity for ROP and GTP. The chain initiation of the ROP of BBL and the GTP of 2-vinylpyr...
4 CitationsSource