Stability Analysis and Frontier Orbital Study of Different Glycol and Water Complex
Figure 5
Calculated energy (kcal/mol) curve using WB97XD/6-31++G(d,p) of for (a) a free bond of O–H () group of DEG, (b) hydrogen-bonded O–H () group of DEG + 1 water complex (GD), (c) a free bond of O–H () group of triethylene glycol (TEG), (d) hydrogen-bonded O–H () group of triethylene glycol + 1 water complex (GD), (e) a free bond of O–H () group of dipropylene glycol (DPG), and (f) hydrogen-bonded O–H () group of DPG + 1 water complex (GD).