Supporting Information
Values of rate constants (k) obtained from TST calculation (Table S1 to Table S4 ); Optimized geometries of the TSs for MDA reaction on 6-5 bonds of neutral C60and Li+@C60 and their associated PES diagram for ‘Direct’ approach (Figure S1 and Figure S2 ); Optimized geometries of the TSs for MDA reaction on 6-5 bonds of neutral C60 and Li+@C60 and their associated PES diagram for ‘Alternative’ approach (Figure S3 andFigure S4 ); Graphical representation of ∆Ea on varying the steps of MDA reactions associated with 6-5 bonds for both neutral C60 and Li+@C60in ‘Direct’ and ‘Alternative’ approaches (Figure S5 and Figure S6 ); xyz coordinates of all reactants, TSs and products involved in the entire MDA reaction.