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.