Table 2.
Geometry of TMSa
| Parameters of the calculated TMS geometryb |
|||
|---|---|---|---|
| Density functional | Si–C (Å) | C–H (Å) | Si–C–H (degrees) |
| OPBE | 1.874 | 1.092 | 111.19 |
| O3LYP | 1.890 | 1.097 | 111.15 |
| OPW91 | 1.894 | 1.100 | 111.19 |
| BPW91 | 1.890 | 1.100 | 111.22 |
| OB98 | 1.894 | 1.100 | 111.19 |
| BPBE | 1.886 | 1.096 | 111.18 |
| B971 | 1.896 | 1.097 | 111.24 |
| OLYP | 1.879 | 1.094 | 111.12 |
| PBE1PBE | 1.886 | 1.093 | 111.23 |
| B3LYP | 1.874 | 1.093 | 111.18 |
a
Obtained from the TMS optimized geometry, as described in the “Materials and Methods” section.
b
The experimental data for the TMS molecular geometry from an electron diffraction study44 is: 1.877 ± 0.004 Å, for the Si–C bond length; 1.110 ± 0.003 Å for the C–H bond length; and 111.0° ± 0.2°, for the Si–C–H bond angle. As noted by Campanelli et al.44 these experimental data are consistent with a model of Td symmetry.