Table 1. Y–H Bond Elongation (in Å), Change in the Y–H Stretching Frequency (in cm–1), Charge in the Voronoi Deformation Density Charge on the NH3 or ICN Fragments (in Milli-electrons), and Populations in the Filled σY–H and Empty σ*Y–H Orbitals for Representative MemYH···NH3 (Y = O, S, Se) and MemYH···ICN (Y = C, Si, Ge) Complexes (Computed at ZORA-BLYP-D3(BJ)/TZ2Pa).
| Complex | ΔrY–H | ΔυY–H | ΔQNH3/ICN | Pop.σY–H | Pop.σ*Y–H |
|---|---|---|---|---|---|
| MeOH···NH3 | 0.016 | –316 | +41 | 2.00 | 0.04 |
| MeSH···NH3 | 0.010 | –125 | +28 | 2.00 | 0.03 |
| MeSeH···NH3 | 0.012 | –134 | +34 | 2.00 | 0.03 |
| Me3CH···ICN | 0.003 | –47 | –11 | 1.99 | 0.00 |
| Me3SiH···ICN | 0.014 | –87 | –35 | 1.94 | 0.00 |
| Me3GeH···ICN | 0.019 | –98 | –39 | 1.93 | 0.01 |
a
See complete data in Tables S1–S4 in the Supporting Information.