Table 1: (a) Calculated hydrogen bond distances ( , Å), hydrogen bond angles ( , degree), dipole moment (D, debye) for single TMG, and TMG − n water complex ( ) using 6-31++G(d,p) basis set and various methods. (b) Calculated hydrogen bond distances ( , ), hydrogen bond angles ( , degree), dipole moment (D, debye) for water dimer, and TMG dimer using 6-31++G(d,p) basis set and various methods.
(a)

SystemParametersMethods
MP2WB97XDMO6-2XB3LYP DFTDMO6B3LYPHF

TMG , O12H52.01
2.02
2.02
2.03
2.04
2.04
2.12
, O12H5–O4137.17
137.36
135.62
138.00
136.10
137.45133.52
D4.13
3.85
3.82
3.82
3.78
3.82
3.90

TMG + 1 water complex (TD) , O14H131.891.871.881.851.901.892.01
, O12H51.961.971.981.971.981.982.08
, O14H13–O12179.34
179.81
172.01
178.91
166.1
177.74
179.73
, O12H5–O4139.93140.21137.76141.10139.0140.29135.43
D5.455.145.614.965.775.045.35

TMG + 1 water complex (WD) , O12H142.15
2.15
2.13
2.18
2.18
2.23
2.27
, O4H162.292.18
2.16
2.092.152.21
2.46
, O12H52.08
2.09
2.082.082.08
2.112.19
, O12H14–O15153.46
150.23
150.60
145.10147.59
149.53
156.83
, O4H16–O15137.16140.56
138.92
145.31142.07141.43
132.04
, O12H5–O4129.04129.55127.96131.17129.46129.48126.30
D5.845.565.445.585.515.675.55

TMG + 2 water complex , O12H161.93
1.88
1.92
1.85
1.92
1.92
2.07
, O14H182.03
1.98
2.00
1.96
2.01
2.012.16
, O4H192.072.04
2.03
2.01
2.042.08
2.19
, O12H52.08
2.09
2.05
2.10
2.06
2.13
2.20
, O12H16–O14167.66
171.38
159.54170.48
160.10
168.10
170.42
, O14H18–O17159.62
160.19
161.95
160.01
161.85
160.78
158.30
, O4H19–O17153.14152.70
151.64
154.50
153.11154.97
154.52
, O12H5–O4134.18
134.34
133.78
134.72
134.33
133.69
129.97
D8.097.587.107.437.097.607.90

(b)

SystemParametersMethods
MP2WB97XDMO6-2XB3LYP DFTDMO6B3LYPHF

Water dimer
, O1H61.98
1.99
1.99
1.981.98
1.982.01
, O1H6–O2175.61
175.04
172.63
174.40175.05174.21176.21
D3.293.012.982.913.093.043.28

, O12H52.02.011.891.971.892.042.12
, O25H131.791.811.811.741.841.811.95
, O4H181.811.84
, O12H181.952.002.001.962.15
TMG dimer , O17H262.341.892.311.902.49
, O12H5–O4136.76136.49144.21140.60144.81139.91133.99
, O25H13–O12158.08156.32157.47161.39155.67157.50158.65
, O4H18–O17157.46155.76
, O12H18–O17158.78156.74143.10155.14163.54
, O17H26–O25114.80144.19116.28144.77108.57
D3.222.650.00111.310.00131.673.84