Stability Analysis and Frontier Orbital Study of Different Glycol and Water Complex

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).

(a)

(b)

(c)

(d)

(e)

(f)

(g)

(h)

(i)