Computational insights into themulti‐Diels–Alderreactions of neutralC₆₀and its Li⁺encapsulated analogue: A density functional theory study

Abstract

The exohedral functionalization of encapsulated fullerenes (such as Diels-Alder reaction) gives rise to wide-ranging derivatives that are useful for potential applications.Though the oligo-adducts have significant uses in material and biological sciences, they are hardly investigated due to experimental limitations. To shed light on that

Successive Diels–Alder Cycloadditions of Cyclopentadiene to [10]CPP⊃C60: A Computational Study

“… 36 Similar results were obtained by Das et al in the successive DA cycloadditions of 1,3-butadiene to the [6,6] bonds of C 60 and Li + @C 60 . 37 …”

Theoretical Study on the Diels–Alder Reaction of Fullerenes: Analysis of Isomerism, Aromaticity, and Solvation

“…The analysis of fullerene reactivity as dienophiles in Diels-Alder cycloadditions has been investigated both experimentally and theoretically [1,2,4,[22][23][24][25][26][27][28]. The pioneering computational work of Fujimoto and co-workers suggested that the double addition of butadiene to C 60 is not highly regioselective [22].…”

“…Some well-known examples include the commercially available IC60MA (indene C60 mono adduct) and IC60BA (indene C60 bis adduct) [16,20], and also the analogous C70 compounds, IC70MA and IC70BA [16,21]. The analysis of fullerene reactivity as dienophiles in Diels-Alder cycloadditions has been investigated both experimentally and theoretically [1,2,4,[22][23][24][25][26][27][28]. The pioneering computational work of Fujimoto and co-workers suggested that the double addition of butadiene to C60 is not highly regioselective [22].…”