TABLE 8.
Predicted proton affinities for metaphosphate, phosphate, and cyclic phosphate (left columns) and acyclic and cyclic phosphorance compounds (right column) of biological interest. All values are in kcal/mol. See Figure 7 for naming scheme.
| Moleculea | CBS | QCRNA | Moleculea | CBS | QCRNA |
|---|---|---|---|---|---|
| P(O)(O)(OH) | 310.5 | 311.1 | P(OH*)(OH)(OH)(OH)(OH) | 340.8 | 339.3 |
| P(O)(O)(SH) | 304.5 | 306.2 | P(OH)(OH)(OH)(OH)(OH*) | 350.8 | 350.5 |
| P(S)(O)(OH) | 307.5 | 308.5 | P(OH*)(OH)(−O-CH2CH2-O-)(OH) | 343.1 | 342.6 |
| P(S)(S)(OH) | 307.2 | 308.6 | P(OH)(OH*)(−O-CH2CH2-O-)(OH) | 343.4 | 342.9 |
| P(S)(O)(SH) | 303.3 | 305.2 | P(OH*)(OH)(−O-CH2CH2-O-)(OCH3) | 343.8 | 343.0 |
| P(O)(OH)(OH)(OH) | 327.9 | 328.2 | P(OH)(OH*)(−O-CH2CH2-O-)(OCH3) | 343.4 | 342.9 |
| P(O)(O)(OH)(OH) − | 458.7 | 457.8 | P(OH*)(OH)(−O-CH2CH2-S-)(OH) | 335.2 | 335.0 |
| P(O)(O)(O)(OH) 2− | 580.9 | 579.5 | P(OH)(OH*)(−O-CH2CH2-S-)(OH) | 335.4 | 335.4 |
| P(S)(OH)(OH)(OH) | 322.5 | 322.9 | P(OH*)(OH)(−O-CH2CH2-S-)(OCH3) | 331.8 | 334.5 |
| P(O)(OH)(OH)(SH*) | 318.2 | 319.9 | P(OH)(OH*)(−O-CH2CH2-S-)(OCH3) | 332.1 | 334.4 |
| P(O)(OH)(OH*)(SH) | 320.9 | 320.9 | P(OH*)(OH)(−S-CH2CH2-O-)(OH) | 336.1 | 336.2 |
| P(O)(OCH3)(OH)(OH) | 330.0 | 330.3 | P(OH)(OH*)(−S-CH2CH2-O-)(OH) | 336.0 | 336.2 |
| P(O)(OCH3)(O)(OH) − | 453.9 | 452.9 | P(OH*)(OH)(−S-CH2CH2-O-)(OCH3) | 339.0 | 338.6 |
| P(S)(OCH3)(OH)(OH) | 323.5 | 324.1 | P(OH)(OH*)(−S-CH2CH2-O-)(OCH3) | 339.6 | 338.8 |
| P(S)(OCH3)(O)(OH) − | 437.9 | 437.5 | P(OH*)(OH)(−O-CH2CH2-O-)(SCH3) | 333.1 | 333.0 |
| P(O)(OCH3)(OH)(SH*) | 319.1 | 321.4 | P(OH)(OH*)(−O-CH2CH2-O-)(SCH3) | 333.1 | 333.0 |
| P(O)(OCH3)(OH*)(SH) | 321.6 | 322.1 | P(SH*)(OH)(−O-CH2CH2-O-)(OH) | 333.6 | 335.0 |
| P(O)(SCH3)(OH)(OH) | 322.2 | 322.8 | P(SH)(OH*)(−O-CH2CH2-O-)(OH) | 338.4 | 337.7 |
| P(O)(SCH3)(O)(OH) | 443.7 | 441.0 | P(SH*)(OH)(−O-CH2CH2-O-)(OCH3) | 335.3 | 336.8 |
| P(O)(OCH3)(OCH3)(OH) | 329.2 | 330.1 | P(SH)(OH*)(−O-CH2CH2-O-)(OCH3) | 339.1 | 338.2 |
| P(S)(OCH3)(OCH3)(OH) | 325.1 | 325.9 | P(OH*)(SH)(−O-CH2CH2-O-)(OH) | 337.3 | 336.7 |
| P(O)(SCH3)(OCH3)(OH) | 324.2 | 326.2 | P(OH)(SH*)(−O-CH2CH2-O-)(OH) | 332.6 | 334.1 |
| P(O)(OCH3)(OCH3)(SH) | 320.8 | 323.2 | P(OH*)(SH)(−O-CH2CH2-O-)(OCH3) | 341.1 | 340.1 |
| P(O)(OH)(−O-CH2CH2-O-) | 329.4 | 329.5 | P(OH)(SH*)(−O-CH2CH2-O-)(OCH3) | 335.9 | 336.8 |
| P(O)(SH)(−O-CH2CH2-O-) | 320.1 | 321.9 | |||
| P(S)(OH)(−O-CH2CH2-O-) | 324.0 | 324.5 | |||
| P(O)(OH)(−S-CH2CH2-O-) | 324.1 | 324.7 |
a
”Molecule” refers to AH in Eq. 1