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

Table 14

Calculated Charge transfer (CT, kcal/mol) for glycol + 1 water complex and glycol dimers using WB97XD/6-31++G(d,p).

System	CT
EG + 1 water complex (GD)	−31.55
EG + 1 water complex (WD)	−35.98
DEG + 1 water complex (GD)	−30.38
DEG + 1 water complex (WD)	−36.93
TEG + 1 water complex (GD)	−14.83
TEG + 1 water complex (WD)	−17.85
DPG + 1 water complex (GD)	−10.57
DPG + 1 water complex (WD)	−39.47
EG dimer	−44.14
DEG dimer	−48.59
TEG dimer	−15.78
DPG dimer	−17.12