Fig. 10. Free energy profiles describing the esterification of cellobiose in presence of CA by (a) condensation and (b) protonation. Both O6-cellulose citrate (solid line) and O2-cellulose citrate (dashed line) pathways formation are reported in panel (a). Only H atoms that should be involved in investigated reactions are shown. Relative energies are in kcal mol−1 and calculated with respect to the reference zero energy of separated reactants.
