Table 1. Logarithm of the reduced partition function, 1000 ln β, for the pair 44Ca-40Ca of Ca(II) complexes.
| Species | Coordination number | Temperature (K) | ln β vs Td | |||||||
|---|---|---|---|---|---|---|---|---|---|---|
| 273 | 298 | 310 | 323 | 373 | 473 | 573 | A | B | ||
| Ca(H2O)62+ | 6 | 17.483 | 14.802 | 13.727 | 12.687 | 9.611 | 6.049 | 4.148 | 1.2867 | 0.2939 |
| Ca(H2O)72+ | 7 | 16.431 | 13.903 | 12.890 | 11.911 | 9.017 | 5.670 | 3.886 | 1.2112 | 0.2565 |
| Ca(H2O)82+ | 8 | 15.273 | 12.918 | 11.975 | 11.064 | 8.372 | 5.261 | 3.606 | 1.1264 | 0.2272 |
| CaF(H2O)5+a | 6 | 19.444 | 16.506 | 15.324 | 14.180 | 10.779 | 6.813 | 4.685 | 1.4257 | 0.4410 |
| CaF2(H2O)4a | 6 | 19.003 | 16.139 | 14.987 | 13.871 | 10.553 | 6.681 | 4.598 | 1.3914 | 0.4604 |
| CaCl(H2O)5+a | 6 | 17.679 | 14.970 | 13.883 | 12.832 | 9.723 | 6.120 | 4.198 | 1.3018 | 0.3022 |
| CaCl2(H2O)4a | 6 | 16.802 | 14.221 | 13.187 | 12.187 | 9.230 | 5.808 | 3.983 | 1.2377 | 0.2760 |
| CaSO4(H2O)5a | 6 | 19.784 | 16.795 | 15.593 | 14.429 | 10.971 | 6.939 | 4.774 | 1.4498 | 0.4582 |
| CaHS(H2O)5+a | 6 | 17.181 | 14.544 | 13.487 | 12.465 | 9.442 | 5.942 | 4.076 | 1.2654 | 0.2868 |
| Ca(HS)2(H2O)4a | 6 | 15.108 | 12.785 | 11.854 | 10.955 | 8.296 | 5.219 | 3.579 | 1.1131 | 0.2441 |
| CaOH(H2O)5+a | 6 | 18.982 | 16.111 | 14.956 | 13.839 | 10.518 | 6.649 | 4.572 | 1.3918 | 0.4273 |
| Ca(OH)2(H2O)4a | 6 | 17.630 | 14.976 | 13.908 | 12.873 | 9.798 | 6.207 | 4.275 | 1.2900 | 0.4399 |
| CaHCO3(H2O)5+a | 6 | 19.334 | 16.383 | 15.198 | 14.052 | 10.658 | 6.718 | 4.612 | 1.4217 | 0.3637 |
| CaHCO3(H2O)4+b | 6 | 19.339 | 16.379 | 15.192 | 14.044 | 10.646 | 6.706 | 4.603 | 1.4230 | 0.3465 |
| CaCO3(H2O)4b | 6 | 19.070 | 16.182 | 15.022 | 13.898 | 10.565 | 6.682 | 4.598 | 1.3976 | 0.4338 |
| CaH2PO4(H2O)5+a | 6 | 18.953 | 16.057 | 14.894 | 13.771 | 10.442 | 6.581 | 4.518 | 1.3939 | 0.3507 |
| CaH2PO4(H2O)6+a | 7 | 18.075 | 15.307 | 14.197 | 13.124 | 9.947 | 6.265 | 4.299 | 1.3302 | 0.3196 |
| CaHPO4(H2O)5a | 6 | 19.583 | 16.626 | 15.436 | 14.285 | 10.862 | 6.871 | 4.727 | 1.4349 | 0.4564 |
| CaH3SiO4(H2O)5+a | 6 | 19.334 | 16.387 | 15.204 | 14.059 | 10.667 | 6.727 | 4.620 | 1.4210 | 0.3759 |
| CaH2SiO4(H2O)5a | 6 | 18.824 | 15.970 | 14.823 | 13.713 | 10.420 | 6.586 | 4.530 | 1.3805 | 0.4150 |
| CaNO3(H2O)5+a | 6 | 19.263 | 16.319 | 15.137 | 13.994 | 10.611 | 6.686 | 4.590 | 1.4169 | 0.3533 |
| CaH(ox)(H2O)4+b | 6 | 19.440 | 16.463 | 15.269 | 14.115 | 10.699 | 6.739 | 4.624 | 1.4306 | 0.3446 |
| CaH(ox)(H2O)5+b | 7 | 18.383 | 15.559 | 14.428 | 13.334 | 10.100 | 6.356 | 4.359 | 1.3540 | 0.3041 |
| Ca(ox)(H2O)4b | 6 | 20.012 | 16.975 | 15.755 | 14.574 | 11.071 | 6.994 | 4.808 | 1.4683 | 0.4302 |
| CaH(cit)(H2O)3c | 6 | 18.697 | 15.833 | 14.685 | 13.575 | 10.290 | 6.484 | 4.451 | 1.3755 | 0.3355 |
| Ca(cit)(H2O)3−c | 6 | 19.860 | 16.830 | 15.614 | 14.438 | 10.955 | 6.912 | 4.749 | 1.4591 | 0.3894 |
| Ca(cit)(H2O)4−c | 7 | 18.721 | 15.863 | 14.717 | 13.608 | 10.325 | 6.514 | 4.476 | 1.3755 | 0.3655 |
| CaH(mal)(H2O)4+b | 6 | 18.617 | 15.766 | 14.622 | 13.517 | 10.244 | 6.452 | 4.428 | 1.3701 | 0.3284 |
| Ca(mal)(H2O)4b | 6 | 19.139 | 16.217 | 15.044 | 13.910 | 10.552 | 6.655 | 4.571 | 1.4067 | 0.3670 |
aCounter anions are treated as monodentate ligands.
bCounter anions are treated as bidentate ligands.
cCounter anions are treated as tridentate ligands.
dTemperature dependence was analyzed by regression approximation, 103 ln β = 106 A T−2 + B.