Table 6. Topological and Energetic Parameters at the BCPs Corresponding to the Bonds Formed in (MA5)2+ Systemsa.
| bond type | bond length | ρBCP | ∇2ρBCP | VBCP | GBCP | HBCP | EBCP | |VBCP|/GBCP | HBCP/ρBCP |
|---|---|---|---|---|---|---|---|---|---|
| (MnA5)2+–1 | |||||||||
| Mn–O1 | 2.000 | 0.07563 | 0.51826 | –76.3 | 78.8 | 2.5 | 38.1 | 0.97 | 0.053 |
| Mn–O2 | 2.127 | 0.05426 | 0.33345 | –45.1 | 48.7 | 3.6 | 22.6 | 0.93 | 0.105 |
| Mn–O3 | 2.087 | 0.06130 | 0.35770 | –50.9 | 53.5 | 2.6 | 25.5 | 0.95 | 0.068 |
| Mn–O4 | 2.110 | 0.06411 | 0.38519 | –54.9 | 57.7 | 2.7 | 27.5 | 0.95 | 0.068 |
| (ZnA5)2+–1 | |||||||||
| Zn–O1 | 1.906 | 0.08900 | 0.60972 | –92.7 | 94.2 | 1.5 | 46.4 | 0.98 | 0.026 |
| Zn–O2 | 2.082 | 0.05707 | 0.30126 | –48.9 | 48.1 | –0.8 | 24.4 | 1.02 | –0.023 |
| Zn–O3 | 2.012 | 0.06474 | 0.33735 | –55.8 | 54.3 | –1.4 | 27.9 | 1.03 | –0.035 |
| Zn–O4 | 2.060 | 0.07162 | 0.40186 | –64.2 | 63.6 | –0.6 | 32.1 | 1.01 | –0.013 |
| (MnA5)2+–2 | |||||||||
| Mn–O1 | 2.010 | 0.07553 | 0.50020 | –74.2 | 76.3 | 2.2 | 37.1 | 0.97 | 0.045 |
| Mn–O2 | 2.056 | 0.06438 | 0.42185 | –59.1 | 62.7 | 3.5 | 29.6 | 0.94 | 0.087 |
| Mn–O3 | 1.931 | 0.09233 | 0.61304 | –99.5 | 97.8 | –1.7 | 49.8 | 1.02 | –0.029 |
| Mn–N | 2.480 | 0.03211 | 0.11404 | –18.1 | 18.0 | –0.1 | 9.1 | 1.01 | –0.006 |
| (ZnA5)2+–2 | |||||||||
| Zn–O1 | 1.922 | 0.08713 | 0.57585 | –88.3 | 89.3 | 1.0 | 44.2 | 0.99 | 0.018 |
| Zn–O2 | 1.993 | 0.07014 | 0.42513 | –65.3 | 66.0 | 0.7 | 32.7 | 0.99 | 0.015 |
| Zn–O3 | 1.872 | 0.09759 | 0.66573 | –104.9 | 104.7 | –0.3 | 52.5 | 1.00 | –0.004 |
| Zn–N | 2.352 | 0.04069 | 0.12056 | –27.9 | 23.4 | –4.5 | 13.9 | 1.19 | –0.175 |
| (MnA5)2+–3 | |||||||||
| Mn–O1 | 1.940 | 0.09248 | 0.60330 | –98.2 | 96.4 | –1.8 | 49.1 | 1.02 | –0.030 |
| Mn–O2 | 2.031 | 0.07248 | 0.45964 | –68.0 | 70.1 | 2.1 | 34.0 | 0.97 | 0.045 |
| Mn–N1 | 2.215 | 0.05888 | 0.25836 | –42.9 | 41.7 | –1.2 | 21.4 | 1.03 | –0.032 |
| Mn–N2 | 2.261 | 0.05157 | 0.23080 | –36.1 | 36.2 | 0.0 | 18.1 | 1.00 | 0.001 |
| (ZnA5)2+–3 | |||||||||
| Zn–O1 | 1.883 | 0.09704 | 0.64896 | –102.4 | 102.1 | –0.3 | 51.2 | 1.00 | –0.005 |
| Zn–O2 | 1.985 | 0.07608 | 0.44581 | –70.1 | 70.0 | 0.0 | 35.0 | 1.00 | –0.001 |
| Zn–N1 | 2.084 | 0.07288 | 0.31812 | –62.0 | 56.0 | –6.1 | 31.0 | 1.11 | –0.133 |
| Zn–N2 | 2.118 | 0.06601 | 0.28718 | –54.8 | 49.9 | –4.9 | 27.4 | 1.10 | –0.118 |
| (MnA5)2+–4 | |||||||||
| Mn–O1 | 2.016 | 0.06905 | 0.48700 | –68.6 | 72.5 | 3.9 | 34.3 | 0.95 | 0.090 |
| Mn–O2 | 2.117 | 0.05576 | 0.34243 | –46.9 | 50.3 | 3.4 | 23.5 | 0.93 | 0.097 |
| Mn–O3 | 2.173 | 0.04954 | 0.27881 | –38.2 | 41.0 | 2.8 | 19.1 | 0.93 | 0.089 |
| Mn–O4 | 2.117 | 0.05522 | 0.34624 | –46.9 | 50.6 | 3.7 | 23.5 | 0.93 | 0.107 |
| (ZnA5)2+–4 | |||||||||
| Zn–O1 | 1.972 | 0.03631 | 0.47249 | –70.5 | 72.3 | 1.8 | 35.3 | 0.98 | 0.079 |
| Zn–O2 | 1.987 | 0.07114 | 0.43704 | –67.1 | 67.8 | 0.7 | 33.6 | 0.99 | 0.016 |
| Zn–O3 | 2.198 | 0.04658 | 0.18602 | –35.5 | 32.3 | –3.1 | 17.7 | 1.10 | –0.108 |
| Zn–O4 | 1.989 | 0.06953 | 0.44266 | –66.1 | 67.8 | 1.7 | 33.1 | 0.98 | 0.038 |
| Zn–N | 2.168 | 0.05950 | 0.23527 | –46.9 | 41.9 | –5.0 | 23.4 | 1.12 | –0.133 |
| (MnA5)2+–5 | |||||||||
| Mn–O | 2.394 | 0.03088 | 0.13442 | –19.5 | 20.3 | 0.8 | 9.8 | 0.96 | 0.040 |
| Mn–N | 3.680 | 0.00560 | 0.01018 | –1.5 | 1.6 | 0.0 | 0.8 | 0.98 | 0.009 |
| (ZnA5)2+–5 | |||||||||
| Zn–O1 | 3.840 | 0.00764 | 0.01825 | –1.9 | 2.4 | 0.5 | 1.0 | 0.81 | 0.097 |
| Zn–O2 | 2.813 | 0.01539 | 0.04081 | –6.9 | 6.6 | –0.3 | 3.4 | 1.04 | –0.026 |
| Zn–N | 3.350 | 0.00789 | 0.01582 | –2.4 | 2.5 | 0.0 | 1.2 | 0.99 | 0.006 |
a
Individual parameters are given in the following units: bond lengths in Å; ρBCP in e Å–3; ∇2ρBCP in e Å–5; VBCP, GBCP, HBCP, and EBCP in kcal mol–1 Å–3; HBCP/ρBCP in [a.u.].