753139.fig.004a
(a)
753139.fig.004b
(b)
753139.fig.004c
(c)
753139.fig.004d
(d)
Figure 4: Optimized structures using WB97XD/6-31++G(d,p) of (a) ethylene glycol (EG) + 2 water, (b) diethylene glycol (DEG) + 2 water, (c) triethylene glycol (TEG) + 2 water, and (d) dipropylene glycol (DPG) + 2 water, (colour legend: red = oxygen, black = carbon, whitish grey = hydrogen, and black-dotted line is hydrogen-bond).