International Scholarly Research Notices / 2012 / Article / Tab 3 / Research Article
Theoretical Study of Hydrogen Bond Formation in Trimethylene Glycol-Water Complex Table 3 Calculated absolute Mullikan charge difference, absolute NBO charge difference, and absolute Chelpg charge difference between hydrogen bond-forming atoms for TMG +
n water complex (
) using 6-31++G(d,p) basis set and various methods.
System Methods Hydrogen bond-forming atoms Mullikan charge diff. (a.u.) NBO charge diff. (a.u.) Chelpg MP2 O14⋯ H13 1.25 1.54 1.39 HF O14⋯ H13 1.23 1.53 1.43 B3LYP O14⋯ H13 1.20 1.51 1.33 TMG + 1 water complex (TD) B3LYP DFT-D O14⋯ H13 1.20 1.51 1.30 WB97XD O14⋯ H13 1.20 1.52 1.33 MO6 O14⋯ H13 1.21 1.54 1.36 MO62X O14⋯ H13 1.25 1.54 1.36 MP2 O4⋯ H16 1.02 1.34 1.14 O12⋯ H14 1.11 1.36 1.08 HF O4⋯ H16 1.00 1.32 1.17 O12⋯ H14 1.09 1.34 1.11 B3LYP O4⋯ H16 0.90 1.28 1.09 O12⋯ H14 1.01 1.30 1.03 TMG + 1 water complex (WD) B3LYP DFT-D O4⋯ H16 0.91 1.28 1.09 O12⋯ H14 1.02 1.30 1.02 WB97XD O4⋯ H16 0.93 1.29 1.10 O12⋯ H14 1.05 1.30 1.03 MO6 O4⋯ H16 0.94 1.30 1.09 O12⋯ H14 1.06 1.32 1.03 MO62X O4⋯ H16 0.97 1.30 1.09 O12⋯ H14 1.08 1.31 1.01 MP2 O4⋯ H19 1.06 1.34 1.17 O12⋯ H16 1.17 1.38
0.93 HF O4⋯ H19 1.02 1.33 1.19 O12⋯ H16 1.14 1.36 0.97 B3LYP O4⋯ H19 0.93 1.28 1.13 O12⋯ H16 1.06 1.32 0.85 TMG + 2 water complex B3LYP DFT-D O4⋯ H19 0.94 1.28 1.13 O12⋯ H16 1.09 1.32 0.87 WB97XD O4⋯ H19 0.96 1.29 1.13 O12⋯ H16 1.10 1.32 0.89 MO6 O4⋯ H19 0.99 1.31 1.00 O12⋯ H16 1.13 1.34 0.80 MO62X O4⋯ H19 1.01 1.30 1.00 O12⋯ H16 1.15 1.34 0.79
