Table 3.
Molecular electrostatic potential on the acidic atom nucleus, experimental pKa data and valence NAO energies for sulfonic acids and thiols (S-containing) calculated at the B3LYP/6−311+G(2d,2p) level of theory. Atomic units.
| Compounds | MEP@S | Exp.pKa | NAO px | NAO py | NAO pz |
|---|---|---|---|---|---|
| Methyl_thioglycolate | −59.24106 | 7.8 | −0.1978 | −0.2189 | −0.2228 |
| Ethyl_mercaptan | −59.25179 | 10.5 | −0.1780 | −0.2011 | −0.2457 |
| o-aminothiophenol | −59.23813 | 6.59 | −0.1853 | −0.2519 | −0.2122 |
| HOCH2CH(OH)CH2-thiol | −59.25194 | 9.51 | −0.1779 | −0.1971 | −0.2385 |
| CH2=CHCH2-thiol | −59.24700 | 9.96 | −0.1837 | −0.2240 | −0.2273 |
| n-C4H9-thiol | −59.25272 | 10.66 | −0.1765 | −0.2004 | −0.2445 |
| t-C5H11-thiol | −59.25812 | 11.21 | −0.2142 | −0.1733 | −0.2211 |
| C2H5OCOCH2-thiol | −59.24254 | 7.95 | −0.1964 | −0.2176 | −0.2211 |
| C2H5OCH2CH2-thiol | −59.25366 | 9.38 | −0.1833 | −0.2073 | −0.2218 |
| HOCH2CH(OH)CH2-thiol | −59.25194 | 9.66 | −0.1779 | −0.1971 | −0.2385 |
| n-C3H7-thiol | −59.25237 | 10.65 | −0.1771 | −0.2006 | −0.2449 |
| Thioglycolic_acid | −59.22815 | 3.67 | −0.2144 | −0.2535 | −0.2149 |
| Mercaptoethanol | −59.24517 | 9.5 | −0.1849 | −0.2072 | −0.2513 |
| Cysteamine | −59.25026 | 10.81 | −0.1798 | −0.2027 | −0.2466 |
| Thioacetic_acid | −59.22381 | 3.33 | −0.2240 | −0.2678 | −0.2193 |