ioChem-Find: Rhodium-Catalysed ortho-Alkynylation of Nitroarenes

Rhodium-Catalysed ortho-Alkynylation of Nitroarenes

Computational mechanistic studies on the Rhodium-Catalysed ortho-Alkynylation of Nitroarenes. These results, together with experimental studies, demonstrate that the reaction proceeds via a turnover-limiting electrophilic C–H metalation ortho to the strongly electron-withdrawing nitro group.

CC-BY-4.0

The original dataset source can be reviewed here
Please use this identifier to cite or link to this collection:doi:10.19061/iochem-bd-1-158

This dataset derived results are published in:

Manuscript title: Rhodium-Catalysed ortho-Alkynylation of Nitroarenes

Journal: Chem. Sci.

DOI: 10.1039/D1SC04527J

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ROOT
- Paper
  - Outputs_Inputs_CGET
    - 1_NO2
    - 1a
    - 1ae
    - 1ai
    - 1j
    - 1p
    - 1q
    - 1r
    - 1s
    - 1t
    - 1u
    - 2a
    - 2b
    - 2c
    - 2d
    - 2f
    - 3a
    - 3a_Ph
    - 3a_TES
    - 3j
    - AcOH
    - AgBr
    - AgCl
    - AgI
    - AgOAc
    - ICp_star
    - II
      - NBO
    - III
    - III_Br_Cpstar
    - III_CF3_Cpstar
    - III_Cl_Cpstar
    - III_F_Cpstar
    - III_H_CPstar
    - III_H_Cp
    - III_Me_Cpstar
    - III_NO2_Cpstar
    - III_OMe_Cpstar
    - II_Br_Cpstar
    - II_CF3_Cpstar
    - II_Cl_Cpstar
    - II_F_Cpstar
    - II_H_CPstar
    - II_H_Cp
    - II_Me_Cpstar
    - II_NO2_Cpstar
    - II_OMe_Cpstar
    - IV
    - KIE_110
      - 1j_110
      - 1j_d5_110
      - 2_110
      - III_D_Cp_110
      - III_D_Cpstar_II_III
      - III_H_Cp_110
      - III_H_Cpstar_110
      - II_D_Cp_110
      - II_D_Cpstar_110
      - II_H_Cp_110
      - II_H_Cpstar_110
      - I_110
      - I_Cp_star_110
      - TS_D_Cp_II_III_110
      - TS_D_Cpstar_II_III
      - TS_H_Cp_II_III_110
      - TS_H_Cpstar_II_III
    - NBO
    - S1
    - S10
    - S11
    - S12
    - S13
    - S14
    - S15
    - S16
    - S17
    - S18
    - S19
    - S2
    - S20
    - S21
    - S22
    - S23
    - S24
    - S25
    - S26
    - S27
    - S28
    - S29
    - S3
    - S30
    - S31
    - S32
    - S33
    - S34
    - S4
    - S5
    - S6
    - S7
    - S8
    - S9
    - TSCH2
    - TSCH2_4
    - TSCH2_Inter
    - TSCH_4
    - TSCH_Inter
    - TSII_III
      - NBO
    - TSIV_V
      - NBO
    - TSS12_S13
    - TSS14_S15
    - TSS17_S18
    - TSS20_S21
    - TSS22_VII
    - TSS24_S25
    - TSS26_VII
    - TSS28_S29
    - TSS30_S31
    - TSS33_Vprima
    - TSVI_VII
      - NBO
    - TSVIprima_S34
    - TS_Br_Cpstar_II_III
      - NBO
    - TS_CF3_Cpstar_II_III
      - NBO
    - TS_Cl_Cpstar_II_III
      - NBO
    - TS_F_Cpstar_II_III
      - NBO
    - TS_H_Cp_II_III
    - TS_H_Cpstar_II_III
      - NBO
    - TS_Me_Cpstar_II_III
      - NBO
    - TS_NO2_Cpstar_II_III
      - NBO
    - TS_OMe_Cpstar_II_III
      - NBO
    - VI
      - NBO
    - VII
    - VI_prima
      - NBO
    - V_prima
      - NBO

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Rhodium-Catalysed ortho-Alkynylation of Nitroarenes

Computational mechanistic studies on the Rhodium-Catalysed ortho-Alkynylation of Nitroarenes. These results, together with experimental studies, demonstrate that the reaction proceeds via a turnover-limiting electrophilic C–H metalation ortho to the strongly electron-withdrawing nitro group.

CC-BY-4.0

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