Table 3. NBO analysis (B3LYP/def2-TZVP) of Na-1, Na-2 and Na-3 with bond polarity (% Si, % E; E = C, Si, Ge), occupancy of the NBO's and hybridization of atoms (in % AO) and the lone pairs (LP).
| Comp. | Bond | Occup. | Energy (au) | % E | % Si | AO % E |
AO % Si |
||||
| s | p | d | s | p | d | ||||||
| Na-1 | E(LP) | 1.676 | –0.10925 | — | — | 0.54 | 99.45 | 0.01 | — | — | — |
| E = C | E–Si | 1.952 | –0.49102 | 73.36 | 26.64 | 33.17 | 66.77 | 0.06 | 32.55 | 67.09 | 0.36 |
| Na-2 | E(LP) | 1.452 | –0.07666 | — | — | 0.96 | 98.96 | 0.08 | — | — | — |
| E = Si | E–Si | 1.923 | –0.37829 | 51.51 | 48.49 | 32.98 | 66.55 | 0.46 | 30.06 | 69.50 | 0.44 |
| Na-3 | E(LP) | 1.826 | –0.31741 | — | — | 62.75 | 37.05 | 0.20 | — | — | — |
| E = Ge | E–Si | 1.910 | –0.34554 | 47.70 | 52.30 | 12.41 | 87.01 | 0.57 | 30.71 | 69.04 | 0.25 |