Research Article
Theoretical Study of Hydrogen Bond Formation in Trimethylene Glycol-Water Complex
Table 4
Calculated second-order perturbation energy (
, kcal/mol) for TMG single and TMG −
n water complex (
) using 6-31++G(d,p) basis set and various methods.
| System | Method
| Donor
| Occupancy of donor
| Acceptor | Occupancy of acceptor
| |
| | MP2 | LP(2)O12 | 1.973 | BD*(1)O4–H5 | 0.013 | 4.88 (Intra) | | HF | LP(1)O12 | 1.984 | BD*(1)O4–H5 | 0.011 | 3.07 (Intra) | | B3LYP | LP(2)O12 | 1.979 | BD*(1)O4–H5 | 0.019 | 4.72 (Intra) | TMG | B3LYP DFT-D | LP(2)O12 | 1.962 | BD*(1)O4–H5 | 0.018 | 4.17 (Intra) | | WB97XD | LP(2)O12 | 1.963 | BD*(1)O4–H5 | 0.018 | 5.09 (Intra) | | MO6 | LP(2)O12 | 1.961 | BD*(1)O4–H5 | 0.018 | 3.20 (Intra) | | MO62X | LP(2)O12 | 1.965 | BD*(1)O4–H5 | 0.016 | 3.63 (Intra) |
| TMG + 1 water complex (TD ) | MP2 | LP(2)O12 | 1.968 | BD*(1)O4–H5 | 0.017 | 7.28 (Intra) | LP(2)O14 | 1.981 | BD*(1)O12–H13 | 0.020 | 15.79 (Inter) | HF | LP(1)O12 | 1.981 | BD*(1)O4–H5 | 0.012 | 3.74 (Intra) | LP(2)O14 | 1.988 | BD*(1)O12–H13 | 0.014 | 10.12 (Inter) | B3LYP | LP(2)O12 | 1.955 | BD*(1)O4–H5 | 0.023 | 6.03 (Intra) | LP(2)O4 | 1.978 | BD*(1)O12–H13 | 0.030 | 14.30 (Inter) | B3LYP DFT-D | LP(2)O12 | 1.952 | BD*(1)O4–H5 | 0.025 | 7.07 (Intra) | LP(2)O14 | 1.969 | BD*(1)O12–H13 | 0.033 | 16.57 (Inter) | WB97XD | LP(2)O12 | 1.956 | BD*(1)O4–H | 0.022 | 7.42 (Intra) | LP(2)O14 | 1.972 | BD*(1)O12–H13 | 0.030 | 18.04 (Inter) | MO6 | LP(2)O12 | 1.953 | BD*(1)O4–H5 | 0.022 | 5.56 (Intra) | | LP(2)O14 | 1.976 | BD*(1)O12–H13 | 0.026 | 13.09 (Inter) | MO62X | LP(2)O12 | 1.960 | BD*(1)O4–H5 | 0.019 | 5.05 (Intra) | | LP(2)O14 | 1.977 | BD*(1)O12–H13 | 0.025 | 14.68 (Inter) |
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