570394.fig.004a
(a)
570394.fig.004b
(b)
570394.fig.004c
(c)
570394.fig.004d
(d)
570394.fig.004e
(e)
570394.fig.004f
(f)
570394.fig.004g
(g)
Figure 4: Frontier orbitals (HOMO, LUMO energies is atomic unit) of (a) TMG monomer, (b) water monomer, (c) water dimer, (d) TMG dimer, (e) TMG + 1 water complex (TD), (f) TMG + 1 water complex (WD), and (g) TMG + 2 water complex by WB97XD/6-31++G(d,p) theory.