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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.
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
Discover
Subject
- 398 carbonate decomposition
- 398 DFT
- 398 implicit solvent
- 398 organocatalysis
- 398 peroxide decomposition
- 398 peroxyformate
Calculation type
Method
- 311 RwB97XD
- 87 DLPNO-CCSD(T)