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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