570394.fig.002a
(a)
570394.fig.002b
(b)
570394.fig.002c
(c)
570394.fig.002d
(d)
570394.fig.002e
(e)
Figure 2: Optimized structures using WB97XD/6-31++G(d,p) of (a) trimethylene glycol (TMG) + 1 water complex (WD), (b) trimethylene glycol (TMG) + 1 water complex (TD), (c) trimethylene glycol (TMG) + 2 water complex, (d) water dimer, and (e) trimethylene glycol dimer (colour legend: red = oxygen, black = carbon, and whitish grey = hydrogen, and black dotted line is hydrogen bond and hydrogen bond distance in Å).