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Dataset collection of DFT calculations of structures of homo- and hetero- ternary complexes of octa-imine cage with 4-azido(alkyl)-pyridine-N-oxides, 1-(2-propynyl)-4(1H)-pyridinone, 1:1 complexes of octa-imine cage with 1,4- and 1,5-disubstituted triazole products, and optimized transition state geometries leading to the two isomeric complexes with trizole isomers 7b and 8b.

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Please use this identifier to cite or link to this collection: DOI: 10.19061/iochem-bd-1-388

This dataset derived results are published in:

Manuscript title: Acceleration and Regioselectivity Switching in 1,3-Dipolar Cycloaddition Reactions Confined in A Bis-Calix[4]pyrrole Cage

Journal: Chemical Science Chem. Sci.

DOI: 10.1039/D5SC03033A