Table 3.
RI-MP2/CBS relative energies (kcal.mol−1) and characteristics of the H-bonds donated by the 2′-hydroxyl group in idealized rSPSOM models of the four classes of dinucleotide platform structures. Distances between O2′ and acceptor oxygens are given in Å and O2′-H…O angles in degrees. Charge densities along with second derivatives are given in a.u.
| Class | Energy | O2′-H interaction | Distance | Angle | Density (ρ) | Density Laplacian (▽2ρ) |
|---|---|---|---|---|---|---|
| I | −3.2 | O2′…O5′(n+1) | 3.3 | 140.1 | 0.009 | 0.008 |
| O2′…O4′(n+1) | 3.1 | 144.7 | 0.011 | 0.011 | ||
| II | −1.1 | O2′…O2P | 2.9 | 168.2 | 0.032 | 0.022 |
| III | +0.2 | O2′…O2P | 3.3 | 162.1 | 0.013 | 0.010 |
| IV | +1.4 | O2′…O3′ | 2.7 | 120.4 | 0.026 | 0.025 |
| A-RNA | 0.0 | O2′…O3′ | 2.7 | 121.8 | 0.023 | 0.022 |