Table 2. Binding Distance at MP2/aug-cc-pVDZ and MP2/aug-cc-pVTZ (in Parentheses) Levels (R, in Å), Second-Order Perturbation Stabilization Energy (E(2), in kcal mol–1), Wiberg Bond Index (WBISi=T), Electron Density (ρ, in a.u.), and Energy Density (H, in a.u.) of Bond Critical Points for Binary Complexes.
| complex | binding interaction | R | orbital interaction | E(2) | σ*/π* | qCT | WBISi=T | ρ | H |
|---|---|---|---|---|---|---|---|---|---|
| 7 (1 + H2O) | TB | 2.776 (2.403) | LP(O) → π*(Si=C) | 11.07 | 0.0222 | 1.6555 | 0.0174 | –0.0019 | |
| 8 (1 + H2O) | HB | 2.371 (2.328) | π(Si=C) → σ*(H–O) | 7.09 | –0.0108 | 1.7049 | 0.0143 | 0.0005 | |
| 9 (1 + HCl) | TB | 3.706 (3.636) | LP(Cl) → π*(Si=C) | 2.23 | 0.0070 | 1.7411 | 0.0051 | 0.0005 | |
| 10 (1 + HCl) | HB | 2.186 (2.158) | π(Si=C) → σ*(H–Cl) | 16.95 | –0.0381 | 1.6756 | 0.0204 | –0.0001 | |
| 11 (2 + H2O) | TB | 2.361 (2.140) | LP(O) → π*(Si=Si) | 29.25 | 0.16 | 0.0770 | 1.6268 | 0.0338 | –0.0103 |
| LP(O) → σ*(Si=Si) | 4.79 | ||||||||
| 12 (2 + H2O) | HB | 2.942 (2.917) | π(Si=Si) → σ*(H–O) | 5.38 | –0.0107 | 1.9104 | 0.0098 | 0.0001 | |
| 13 (2 + HCl) | TB | 3.692 (3.638) | LP(Cl) → π*(Si=Si) | 2.01 | 0.57 | 0.0105 | 1.8863 | 0.0054 | 0.0005 |
| LP(Cl) → σ*(Si=Si) | 1.14 | ||||||||
| 14 (2 + HCl) | HB | 2.817 (2.805) | π(Si=Si) → σ*(H–Cl) | 13.41 | –0.0397 | 1.8834 | 0.0129 | –0.0003 | |
| 15 (3 + H2O) | TB | 2.008 (1.946) | 0.1377 | 0.9964 | 0.0549 | –0.0155 | |||
| DB | 1.895 (1.855) | σ(H–Ge) → σ*(H–O) | 4.94 | 0.0190 | –0.0005 | ||||
| 16 (3 + H2O) | TB | 2.575 (2.690) | LP(O) → π*(Si=Ge) | 20.80 | 0.14 | 0.0523 | 1.6403 | 0.0263 | –0.0028 |
| LP(O) → σ*(Si=Ge) | 2.97 | ||||||||
| 17 (3 + H2O) | HB | 2.927 (2.909) | π(Si=Ge) → σ*(H–O) | 5.65 | –0.0112 | 1.8496 | 0.0101 | 0.0001 | |
| 18 (3 + H2O) | HB | 2.900 (2.847) | π(Si=Ge) → σ*(H–O) | 5.87 | –0.0109 | 1.8516 | 0.0104 | 0.0001 | |
| 19 (3 + HCl) | TB | 3.643 (3.554) | LP(Cl) → π*(Si=Ge) | 2.74 | 0.45 | 0.0128 | 1.8262 | 0.0059 | 0.0005 |
| LP(Cl) → σ*(Si=Ge) | 1.23 | ||||||||
| 20 (3 + HCl) | TB | 3.692 (3.591) | LP(Cl) → π*(Si=Ge) | 1.91 | 0.87 | 0.0122 | 1.8244 | 0.0057 | 0.0005 |
| LP(Cl) → σ*(Si=Ge) | 1.66 | ||||||||
| 21 (3 + HCl) | HB | 2.783 (2.801) | π(Si=Ge) → σ*(H–Cl) | 13.97 | –0.0409 | 1.8221 | 0.0134 | –0.0004 | |
| 22 (3 + HCl) | HB | 2.802 (2.745) | π(Si=Ge) → σ*(H–Cl) | 13.60 | –0.0390 | 1.8259 | 0.0132 | –0.0004 | |
| 23 (4 + H2O) | TB | 1.969 (1.908) | 0.1016 | 0.8202 | 0.0596 | –0.0149 | |||
| DB | 1.522 (1.485) | σ(H–Sn) → σ*(H–O) | 30.11 | 0.0377 | –0.0065 | ||||
| 24 (4 + H2O) | TB | 2.370 (2.323) | LP(O) → LP*(Sn) | 56.98 | 0.0868 | 1.0046 | 0.0440 | –0.0043 | |
| 25 (4 + H2O) | TB | 2.379 (2.334) | LP(O) → π*(Si=Sn) | 36.94 | 0.0635 | 1.1142 | 0.0428 | –0.0040 | |
| 26 (4 + H2O) | HB | 3.225 (3.177) | π(Si=Sn) → σ*(H–O) | 3.25 | –0.0058 | 1.6729 | 0.0086 | 0.0002 | |
| 27 (4 + HCl) | TB | 3.610 (3.500) | LP(Cl) → π*(Si=Sn) | 3.32 | 0.39 | 0.0149 | 1.6664 | 0.0063 | 0.0005 |
| LP(Cl) → σ*(Si=Sn) | 1.29 | ||||||||
| 28 (4 + HCl) | TB | 3.662 (3.571) | LP(Cl) → π*(Si=Sn) | 1.68 | 2.08 | 0.0196 | 1.6444 | 0.0070 | 0.0004 |
| LP(Cl) → σ*(Si=Sn) | 3.50 | ||||||||
| 29 (4 + HCl) | TB | 4.016 (3.871) | LP(Cl) → π*(Si=Sn) | 1.29 | 0.0058 | 1.6775 | 0.0045 | 0.0005 | |
| 30 (4 + HCl) | HB | 2.665 (2.674) | π(Si=Sn) → σ*(H–Cl) | 17.42 | –0.0472 | 1.6325 | 0.0153 | –0.0008 | |
| 31 (4 + HCl) | HB | 3.039 (3.026) | π(Si=Sn) → σ*(H–Cl) | 10.43 | –0.0317 | 1.6828 | 0.0109 | –0.0002 | |
| 32 (4 + HCl) | DB | 1.977 (1.970) | σ(H–Sn) → σ*(H–Cl) | 2.84 | –0.0057 | 1.6837 | 0.0126 | 0.0001 | |
| 33 (5 + H2O) | TB | 1.952 (1.887) | LP(O) → LP*(Si) | 141.43 | 0.0655 | 0.7710 | 0.0619 | –0.0146 | |
| DB | 1.396 (1.331) | σ(H–Pb) → σ*(H–O) | 53.31 | 0.0495 | –0.0125 | ||||
| 34 (5 + H2O) | TB | 2.506 (2.453) | LP(O) → LP*(Pb) | 42.87 | 0.0676 | 0.8681 | 0.0390 | –0.0016 | |
| 35 (5 + H2O) | TB | 2.510 (2.459) | LP(O) → LP*(Pb) | 42.29 | 0.0523 | 0.9546 | 0.0382 | –0.0013 | |
| 36 (5 + HCl) | TB | 3.436 (3.241) | LP(Cl) → π*(Si=Pb) | 7.65 | 0.10 | 0.0198 | 1.4490 | 0.0088 | 0.0003 |
| LP(Cl) → σ*(Si=Pb) | 0.73 | ||||||||
| 37 (5 + HCl) | TB | 3.477 (3.308) | LP(Cl) → π*(Si=Pb) | 4.26 | 0.49 | 0.0212 | 1.4376 | 0.0076 | 0.0004 |
| LP(Cl) → σ*(Si=Pb) | 2.07 | ||||||||
| 38 (5 + HCl) | TB | 3.564 (3.568) | LP(Cl) → π*(Si=Pb) | 3.60 | 1.09 | 0.0255 | 1.3923 | 0.0086 | 0.0006 |
| LP(Cl) → σ*(Si=Pb) | 3.92 | ||||||||
| 39 (5 + HCl) | TB | 3.910 (3.686) | LP(Cl) → π*(Si=Pb) | 1.75 | 0.0095 | 1.4226 | 0.0047 | 0.0005 | |
| 40 (5 + HCl) | HB | 2.614 (2.631) | π(Si=Pb) → σ*(H–Cl) | 20.37 | –0.0532 | 1.3948 | 0.0168 | –0.0010 | |
| 41 (5 + HCl) | HB | 3.032 (3.035) | π(Si=Pb) → σ*(H–Cl) | 7.21 | –0.0198 | 1.4649 | 0.0094 | 0.0001 | |
| 42 (5 + HCl) | DB | 1.850 (1.829) | σ(H–Pb) → σ*(H–Cl) | 5.19 | –0.0123 | 1.4591 | 0.0164 | –0.0005 |