Table 1. Dipole moments (μ), SASA, and Free Energies of Ligand Solvation (ΔGsolv) at 298 Ka.
ligand | μ (D) | SASA (Å2) | ΔGsolv (kcal/mol) |
---|---|---|---|
benzene (BNZ) | 0.00 | 135.86 | –2.35 ± 0.1 |
–1.93b | |||
biphenyl | 0.00 | 243.41 | –2.64b |
2,2-diphenylpropane (BPA-D) | 0.22 | 337.93 | –3.06 ± 0.20 |
phenol (PHN) | 1.35 | 147.21 | –8.43 ± 0.25 |
1,4-dihydroxybenzene | 0.00 | 158.58 | –9.60b |
3,5-xylenol | 1.17 | 211.44 | –5.45b |
4,4-biphenol | 2.54 | 265.18 | |
2,2-bis(4-hydroxyphenyl) propane (BPA-A) | 2.31 | 359.42 | –14.63 ± 0.87 |
4-α-cumylphenol (BPA-C) | 1.46 | 348.84 | –11.59 ± 0.82 |
Notes: Measurements of SASA were obtained from http://www.chemicalize.org. Calculations of dipole moments were performed using the B3LYP/6-31G(d) level of theory.
Ref (44).