Bisepoxyalcohol cyclization
DFT calculations (WB97XD/6-311G(d,p)) for the domino cyclization of a bisepoxyalcohol derivative catalyzed by an Al triphenolate complex
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Please use this identifier to cite or link to this collection:doi:10.19061/iochem-bd-1-232
Please use this identifier to cite or link to this collection:doi:10.19061/iochem-bd-1-232
This dataset derived results are published in:
Manuscript title: Domino Synthesis of Bicyclic 3,5-Anhydro Furanose Mimics Using a Binary Al(III) Complex/Halide Catalyst
Journal: ACS Catal.
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- ROOT
- Pathway_c4c5_cat
- Pathway_c4c5_nocat
- Pathway_c5c4_cat
- Pathway_c5c4_no_cat
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Subject
Method
- 59 RwB97XD
Basis
- 59 6-311G(D,P)
Stoichiometry
- 30 C38H42AlBrNO6
- 17 C11H12BrO3
- 7 C11H12O3
- 2 Br
- 2 C38H42AlNO6
- 1 C27H30AlNO3
Program name
- 59 Gaussian
Calculation type
Institution