Explanatory parameters based on geometry, electronic structure, reactivity, and dynamics of unit structures of BTES-M, -E1, -E2, and -E3.
| Parameters | BTES-M | BTES-E1 | BTES-E2 | BTES-E3 |
|---|---|---|---|---|
| Number of carbons | 1 | 2 | 2 | 2 |
| Number of hydrogens | 2 | 4 | 2 | 0 |
| H/C | 2 | 2 | 1 | 0 |
| Surface area (Å2) | 162.6 | 195.2 | 188.0 | 181.2 |
| Volume (Å3) | 133.4 | 152.3 | 146.9 | 141.4 |
| HOMO (Ha) | −0.2903 | −0.2780 | −0.2813 | −0.2881 |
| LUMO (Ha) | 0.0248 | 0.0375 | −0.0336 | −0.0189 |
| Atomic charge of Si | 1.021 | 0.973 | 0.950 | 0.852 |
| Atomic charge of O | −0.629 | −0.625 | −0.621 | −0.602 |
| Solvation energy (kcal mol−1) | −6.59 | −12.29 | −10.68 | −12.70 |
| ΔEassociation (kcal mol−1) | 5.73 | 4.93 | 3.96 | −0.68 |
| ΔEdimerization (kcal mol−1) | −15.24 | −5.91 | −5.39 | −6.34 |
| R(Si⋯Si)Ave. (Å) | 3.057 | 4.535 | 4.580 | 4.898 |
| ΔR(Si⋯Si)a (Å) | 0.320 | 0.279 | 0.193 | 0.207 |
| ∠(Si⋯C⋯Si)Ave. (°) | 109.7 | 148.0 | 156.1 | 176.7 |
| Δ∠(Si⋯C⋯Si)a (°) | 16.8 | 15.8 | 9.8 | 11.8 |
a
Difference of maximum and minimum values.