Acceleration of the Diels-Alder reaction between 9-functionalized anthracenes and C60/C70 in the cavity of a water soluble (dataset)

<p>Herein we report on the acceleration of the Diels-Alder reaction between a series of 9-
functionalized anthracenes and C60/C70 encapsulated in a water-soluble metallo-organic Pd(II)-subphthalocyanine
cage (SubPc-cage), which performs as a catalytic molecular reactor that provides a beneficial
hydrophobic environment. Negatively and positively charged anthracenes do not react either with C60 or C70,
due to a favored solvation in water medium and/or to detrimental interactions with positively-charged Pd(II)
corners of SubPc-cage. Experiments with C60 and C70 rendered parallel results, although C70 proved more
reactive, leading to anthracene cycloadducts by reaction in the α bonds. All the results have been rationalized
by theoretical calculations at the GFN2-xTB level.</p>

<p>Structural and photophysical characterization of compounds (Raw data). Supplementary material of the paper published in doi:10.1002/adsc.202301336</p>