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Peroxyformate Collection home page

Collection of computational results (wB97XD/6-311G(d,p), DLPNO/CCSD(T)/def2-TZVP) for the decomposition of tert-butyl peroxyformate in 29 solvents.

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Please use this identifier to cite or link to this collection: DOI: 10.19061/iochem-bd-1-198

This dataset derived results are published in:

Manuscript title: Rationalizing the Mechanism of Peroxyformate Decomposition: Computational Insights to Understand Solvent Influence

Journal: Chem. Eur. J.

DOI: 10.1002/chem.202100755

View as
  • ROOT
    • 2_butanol
    • Acetone
    • Acetonitrile
    • Benzene
    • BenzylAlcohol
    • Butanone
    • CarbonTetraChloride
    • Chlorobenzene
    • Chloroform
    • Cyclohexane
    • DiMethylSulfoxide
    • Dibutylether
    • Dichloromethane
    • Ethanol
    • Formamide
    • FormicAcid
    • Gas
    • Heptane
    • IsoQuinoline
    • Isopropylbenzene
    • Mechanism_Details
      • Alt_Pathways
      • Pyridine_Based
    • Methanol
    • NitroBenzene
    • NitroMethane
    • ORCA_DLPNO
      • 2_butanol
      • Acetone
      • Acetonitrile
      • Benzene
      • BenzylAlcohol
      • Butanone
      • CarbonTetraChloride
      • Chlorobenzene
      • Chloroform
      • Cyclohexane
      • DiMethylSulfoxide
      • Dibutylether
      • Dichloromethane
      • Ethanol
      • Formamide
      • FormicAcid
      • Gas
      • Heptane
      • Isopropylbenzene
      • Methanol
      • NitroBenzene
      • NitroMethane
      • Pyridine
      • Tetrahydrofuran
      • Toluene
      • Water
      • o_Nitrotoluene
      • p_Isopropyltoluene
      • p_Xylene
    • Pyridine
    • Tetrahydrofuran
    • Toluene
    • Water
    • o_Nitrotoluene
    • p_Isopropyltoluene
    • p_Xylene
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