Table 3: Calculated hydrogen-bond distances ( , Å), hydrogen-bond angles ( , degree), and dipole moment ( , debye) for single TEG and TEG + water complex ( 1, 2, 4) using 6-31++G(d,p) basis set and various methods.

SystemParametersMethods
MP2WB97XDB3LYP
DFTD
MO62XMO6B3LYPHF

TEG 2.582.342.432.312.462.412.42

TEG + 1 water complex (GD) ,
O25...H15
1.94
1.90
1.89
1.94
1.93
1.922.04
,
O25 H15–O6
173.13
172.71
175.39
159.79
164.13
177.01
178.10
4.614.304.334.514.614.084.18

TEG + 1 water complex (WD) ,
O6 H25
1.90
1.88
1.85
1.90
1.913
1.89
2.02
,
O6 H25–O26
160.76
162.44
162.64153.65
154.59
165.46
168.99
1.721.561.51.761.771.561.94

TEG + 2 water complex ,
O25 H15
1.941.901.891.941.931.922.04
,
O28 H23
1.921.891.871.901.921.912.04
,
O25...H15–O6
173.07174.19175.47160.52164.03176.55178.99
,
O28 H23–O22
179.34178.75176.76171.22161.78175.54179.45
5.404.804.645.665.804.084.69