Table 1.
Endocyclic bond strength parameters and natural charges.
| Bond | d (Å) | WBI | MBO | ρ (au) | G (au) | G/ρ (au) | Atom | qnat (e) | |
|---|---|---|---|---|---|---|---|---|---|
| 1a | P–C P–O C–O |
1.671 2.046 1.288 |
1.571 0.779 1.338 |
1.694 0.785 1.339 |
0.183 1 0.353 |
0.234 1 0.463 |
1.279 1 1.311 |
P C O |
0.469 −0.137 −0.525 |
| 2a | P–C P–O C–O |
1.956 1.870 1.229 |
0.997 0.626 1.582 |
0.991 0.735 1.555 |
0.116 0.101 0.393 |
0.044 0.105 0.700 |
0.376 1.041 1.780 |
P C O |
0.359 0.236 −0.537 |
| 3asp | P–C P–O |
1.677 1.649 |
2.107 0.818 |
1.984 1.036 |
0.202 0.162 |
0.254 0.246 |
1.253 1.521 |
P C O |
0.736 −0.318 −0.909 |
| 3aap | P–C P–O |
1.664 1.644 |
2.238 0.819 |
2.101 1.030 |
0.204 0.165 |
0.251 0.251 |
1.235 1.523 |
P C O |
0.726 −0.311 −0.912 |
| 4a | P–C P–O C–O |
1.672 1.773 1.873 |
2.005 0.642 0.520 |
1.917 0.794 0.472 |
0.198 0.126 1 |
0.251 0.164 1 |
1.265 1.306 1 |
P C O |
0.589 −0.302 −0.775 |
| 5a | P–C P–O |
1.562 1.475 |
2.421 1.401 |
2.341 1.903 |
0.206 0.233 |
0.322 0.518 |
1.561 2.225 |
P C O |
1.540 −0.867 −0.917 |
| 6a | P–C C–O |
1.683 1.152 |
1.674 2.022 |
1.719 2.212 |
0.163 0.477 |
0.248 1.014 |
1.522 2.128 |
P C O |
0.049 0.346 −0.424 |
| 7a | P–C C–O |
1.547 1.299 |
2.696 1.115 |
2.833 1.184 |
0.202 0.333 |
0.380 0.450 |
1.878 1.350 |
P C O |
0.327 −0.184 −0.641 |
| 8a | P–O C–O |
1.591 1.249 |
0.928 1.309 |
1.197 1.359 |
0.152 0.328 |
0.323 0.737 |
2.125 2.249 |
P C O |
0.421 0.084 −0.639 |
| 9a | P–O C–O |
1.919 1.145 |
0.410 1.908 |
0.550 2.079 |
0.074 0.463 |
0.077 1.059 |
1.039 2.289 |
P C O |
0.081 0.538 −0.558 |
| syn-6at | P–C C–O |
1.941 1.169 |
0.851 1.978 |
0.965 2.202 |
0.130 1.113 |
0.043 0.506 |
0.332 0.454 |
P C O |
0.298 0.223 −0.454 |
| 6at | P–C C–O |
1.963 1.167 |
0.815 1.991 |
0.950 2.199 |
0.125 0.458 |
0.038 0.952 |
0.308 2.077 |
P C O |
0.297 0.225 −0.460 |
| 12at | P–C C–O |
1.846 1.212 |
1.016 1.821 |
1.142 1.994 |
0.161 0.418 |
0.103 0.736 |
0.640 1.759 |
P C O |
0.339 0.014 −0.473 |
| 14 | P–C P–O C–O |
1.820 1.967 1.278 |
1.471 0.728 1.370 |
1.572 0.735 1.270 |
0.146 1 0.351 |
0.086 1 0.537 |
0.589 1 1.530 |
P C O |
−0.249 −0.123 −0.628 |
| 15 | P–C C–O |
1.618 1.199 |
2.241 1.638 |
2.581 1.876 |
0.178 0.426 |
0.307 0.768 |
1.718 1.802 |
P C O |
−0.436 0.088 −0.652 |
| 16 | P–C P–O |
1.597 1.519 |
2.847 1.156 |
2.727 1.571 |
0.185 0.211 |
0.261 0.430 |
1.414 2.036 |
P C O |
1.146 −1.078 −1.068 |
| 17 | P–O C–O |
1.756 1.179 |
0.647 1.662 |
0.782 1.784 |
0.100 0.408 |
0.168 0.955 |
1.685 2.338 |
P C O |
−0.528 0.110 −0.583 |
| 15t | P–C C–O |
1.792 1.216 |
1.377 1.639 |
1.544 1.859 |
0.152 0.405 |
0.142 0.735 |
0.933 1.815 |
P C O |
−0.350 −0.037 −0.613 |
1 No BCP found.