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

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).

(a)

(b)

(c)

(d)