FIGURE LEGENDS
FIGURE 1 The [6, 6] and [6, 5] bond connectivity in
fullerene analogues.
FIGURE 2 Optimized geometries of transition states involved in
the Multi-Diels-Alder reaction associated with the 6-6 bonds of (A)
neutral C60 and (B)
Li+@C60 in ‘Direct’ approach. All bond
lengths are in Angstrom (Å) unit.
FIGURE 3 Potential energy surface (PES) for the
Multi-Diels-Alder reaction associated with the 6-6 bonds of neutral
C60 and Li+@C60 in
‘Direct’ approach at M06-2X/6-31G(d) level. Relative energy values are
given in kcal/mol.
FIGURE 4 Optimized geometries of transition states involved in
the Multi-Diels-Alder reaction associated with the 6-6 bonds of (A)
neutral C60 and (B)
Li+@C60 in ‘Alternative’ approach. All
bond lengths are in Angstrom (Å) unit.
FIGURE 5 Potential energy surface (PES) for the
Multi-Diels-Alder reaction associated with the 6-6 bonds of neutral
C60 and Li+@C60 in
‘Alternative’ approach at M06-2X/6-31G(d) level. Relative energy values
are given in kcal/mol.
FIGURE 6 Graphical representation of ∆Ea on varying the steps
of MDA reactions associated with 6-6 bonds in ‘Direct’ approach for both
neutral C60 and
Li+@C60.
FIGURE 7 Graphical representation of ∆Ea on varying the steps
of MDA reactions associated with 6-6 bonds in ‘Alternative’ approach for
both neutral C60 and
Li+@C60.