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DOI: 10.19061/iochem-bd-6-281
This dataset derived results are published in:
Manuscript title: A Hierarchy of Ligands Controls Formation and Reaction of Aryl Radicals in Pd-Catalyzed Ground State Base-Promoted Coupling Reactions
Journal: J. Am. Chem. Soc.
DOI: 10.1021/jacs.3c05470
View as
- ROOT
- Me_radical_addn
- 2iodomxylene
- 2iodomxylene+Me_rad_TS_2pos
- 2iodomxylene+Me_rad_TS_4pos
- 2iodomxylene+Me_rad_TS_5pos
- 2iodomxylene+Me_rad_prod_2pos
- 2iodomxylene+Me_rad_prod_4pos
- 2iodomxylene+Me_rad_prod_5pos
- 2iodomxylene_Iabs_TS
- 2iodomxylene_Iabs_prod
- Benzene
- Benzene+Me-rad_TS
- Benzene+Me-rad_product
- Me_radical
- mXylene
- mXylene+Me-rad_TS2pos
- mXylene+Me-rad_TS4pos
- mXylene+Me-rad_TS5pos
- mXylene+Me-rad_product_2pos
- mXylene+Me-rad_product_4pos
- mXylene+Me-rad_product_5pos
- P_radicals
- PCy3
- PCy3
- PCy3+Ph-rad_TS
- PhPCy3-cat
- PhPCy3-rad
- PhPCy3_TS_cleavage
- PPh3
- PPh3
- PPh3+Ph-rad_TS
- PPh4-cat
- PPh4-rad
- dippf
- dippf
- dippf+Ph-TS-cleavage
- dippf+Ph-cat
- dippf+Ph-rad
- dippf+Ph-rad_TS
- dppf
- dppf
- dppf+Me-cat
- dppf+Me-rad
- dppf+Me-rad_TS
- dppf+Ph-cat
- dppf+Ph-rad
- dppf+Ph-rad_TS
- PCy3
- common
- iodobenzene
- iodobenzene_radical_anion
- phenyl_radical
- Me_radical_addn
Discover
Subject
- 100 Cross-coupling
- 100 Homogeneous catalysis
- 100 Radicals
Program name
- 100 Gaussian
Calculation type