Diels-Alder (DA) reaction is one of the chemical tools for fullerene functionalization, which generates unique derivatives for potential applications. Nevertheless, experimental limitations hinder the utilization of corresponding oligo-products which are expected to have significant contributions in material and biological sciences. In this regard, the sequential Diels-Alder reactions, i.e., Multi-Diels-Alder (MDA) reaction of neutral and Li+-encapsulated C60 fullerenes with 1,3-butadiene have been investigated in the light of Density Functional Theory (DFT). The aim is to investigate the kinetic and thermodynamic feasibility of the maximum number of butadiene attachments on the fullerene surface. The impact of Li+-encapsulation on the reaction sequences has also been monitored, based on the earlier reports on the effect of Li+-confinement in DA reaction. The MDA reaction commences with the 1:1 encounter complex between the mono-functionalized fullerene product and the second butadiene molecule. In this aspect, two different approaches, namely ‘Direct’ and ‘Alternative’, have been considered for second butadiene attachment to check whether the first functionalization makes the rest double bonds non-equivalent towards the second butadiene inclusion or not. Ultimately, each reaction step following these two approaches forms the same tetra-functionalized final product with a high degree of exothermicity. The outcome of Li+-encapsulation is the diminished barrier heights and more negative exothermicity values compared to neutral C60 in each step of the MDA procedure. The regioselectivity, just like the mono- and bis-functionalization reported earlier, is also retained here. In short, this present study will be instrumental in the field of fullerene chemistry for subsequent developments.

Theoretical Exploration of Multi-Diels-Alder reaction on neutral & Li+-encapsulated C60 fullerenes

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27th CRSI National Symposium in Chemistry

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