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

Figure 6

Frontier orbitals (HOMO, LUMO energies are atomic unit) simulated by WB97XD/6-31++G(d,p) theory for (a) water molecule, (b) EG molecule, (c) DEG molecule, (d) TEG molecule, (e) DPG molecule, (f) EG + 1 water complex (WD), (g) EG + 1 water complex (GD), (h) DEG + 1 water complex (WD), (i) DEG + 1 water complex (GD), (j) TEG + 1 water complex (WD), (k) TEG + 1 water complex (GD), (l) DPG + 1 water complex (WD), and (m) DPG + 1 water complex (GD).