753139.fig.003a
(a)
753139.fig.003b
(b)
753139.fig.003c
(c)
753139.fig.003d
(d)
753139.fig.003e
(e)
753139.fig.003f
(f)
753139.fig.003g
(g)
753139.fig.003h
(h)
753139.fig.003i
(i)
Figure 3: Optimized structures using WB97XD/6-31++G(d,p) of (a) water dimer [19], (b) ethylene glycol (EG) + 1 water (GD), (c) ethylene glycol (EG) + 1 water (WD), (d) diethylene glycol (DEG) + 1 water (GD), (e) diethylene glycol (DEG) + 1 water (WD), (f) triethylene glycol (TEG) + 1 water (GD), (g) triethylene glycol (TEG) + 1 water (GD), (h) dipropylene glycol (DPG) + 1 water (GD), and (i) dipropylene glycol (DPG) + 1 water (WD) (colour legend: red = oxygen, black = carbon and whitish grey = hydrogen and black-dotted line is hydrogen-bond).