Table 4. Calculated and experimental structural data for the E{N(SiMe3)2}2 (E = Ge, Sn, or Pb) monomers.
Ge{N(SiMe3)2}2 | |||||
B3PW91 | B3PW91-D3 | B97-D3 | GED a | X-ray b | |
E–N (Å) | 1.897 (avg.) | 1.897 | 1.909 | 1.89(1) | 1.875(3) |
N–Si (Å) | 1.778 (avg.) | 1.765 (avg.) | 1.780 (avg.) | 1.743 (avg.) | 1.752 (avg.) |
N–E–N (°) | 107.8 | 104.3 (avg.) | 105.0 | 101(1.5) | 107.1(4) |
E–N–Si (°) | 117.0 (avg.) | 118.9 (avg.) | 119.0 (avg.) | 121.1 (avg.) | 112.6(4) |
124.9(5) |
Sn{N(SiMe3)2}2 | |||||
B3PW91 | B3PW91-D3 | B97-D3 | GED b | X-ray c | |
E–N (Å) | 2.110 | 2.093 | 2.121 | 2.09 (avg.) | 2.092(4) |
(2.096, 2.088) | |||||
N–Si (Å) | 1.765 (avg.) | 1.755 (avg.) | 1.769 (avg.) | 1.74 | 1.742 |
N–E–N (°) | 106.4 | 102.0 | 102.7 | 91.2 | 104.7(2) |
E–N–Si (°) | 118.3 (avg.) | 118.9 (avg.) | 118.8 (avg.) | 117.3 | 112.71(4) |
112.9(1) |