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

SystemParametersMethods
MP2WB97XDB3LYP
DFT-D
MO62XMO6B3LYPHF

DEG 1.140.961.050.971.041.020.93

DEG + 1 water complex (GD) ,
O18 H17
1.941.901.881.941.931.922.04
,
O18 H17–O7
172.60172.47174.51159.06163.90177.25177.37
3.643.483.593.333.473.523.32

DEG + 1 water complex (WD) ,
O7 H18
1.911.881.861.901.911.902.02
,
O7 H18–O19
160.25
162.39
162.09
152.65
154.61
164.61
166.90
1.881.591.691.911.781.531.58

DEG + 2 water complex ,
O6 H23
1.911.891.861.901.901.892.02
,
O7 H18–O19
1.911.891.861.901.901.892.02
,
O6 H23–O22
160.32165.19162.1152.74154.93164.35166.27
,
O7 H18–O19
160.31165.30162.05152.74154.94164.43166.26
0.923.580.910.060.311.661.92

DEG dimer complex ,
O24 H16
2.082.072.042.092.072.042.11
,
O7 H33
2.081.962.042.092.072.042.02
,
O24 H16–O6
154.38156.89152.57147.54151.83167.59150.66
,
O7 H33–O23
154.37157.17152.58147.53151.78167.58173.49
0.841.570.800.580.621.501.49