Table 3.
Relative energies, dihedral angles and sugar pseudorotation values of the fully optimized minimum energy structures from each of the dihedral energy surfaces.
| RIMP2/cc-pVTZ | alpha | beta | gamma | epsilon | zeta | Puck1 | Puck2 | ||
|---|---|---|---|---|---|---|---|---|---|
| Cons | Full Opt | ||||||||
| Alpha | |||||||||
| A | 2.14 | 1.61 | 287.1 | 184.8 | 53.7 | 221.9 | 297.0 | 357.9 | 308.6 |
| BI | 0.00 | 0.00 | 288.5 | 181.6 | 46.6 | 201.1 | 281.6 | 149.4 | 167.8 |
| BII | 2.57 | 2.16 | 293.6 | 146.0 | 39.6 | 271.8 | 522.2 | 157.6 | 245.9 |
| Beta | |||||||||
| A | 2.18 | 1.98 | 288.8 | 236.4 | 56.6 | 191.0 | 282.5 | 355.8 | 303.2 |
| BI | 0.00 | 0.00 | 285.3 | 241.5 | 50.0 | 192.7 | 278.3 | 154.5 | 173.7 |
| BII | 2.03 | 2.26 | 289.5 | 242.5 | 49.1 | 267.1 | 167.5 | 157.1 | 171.9 |
| Gamma | |||||||||
| A | 2.15 | 1.61 | 287.1 | 184.8 | 53.7 | 221.9 | 297.0 | 357.9 | 308.6 |
| BI | 0.00 | 0.00 | 288.5 | 181.6 | 46.6 | 201.1 | 281.6 | 149.4 | 167.8 |
| BII | 2.11 | 0.00 | 288.5 | 181.6 | 46.6 | 201.1 | 281.6 | 149.4 | 167.8 |
| Epsilon | |||||||||
| A | 1.78 | 1.61 | 287.1 | 184.8 | 53.7 | 221.9 | 297.0 | 357.9 | 308.7 |
| BI | 0.00 | 0.00 | 288.5 | 181.6 | 46.6 | 201.1 | 281.6 | 149.4 | 167.8 |
| BII | 1.91 | 2.16 | 293.6 | 146.0 | 39.6 | 271.8 | 162.2 | 157.6 | 245.9 |
| Zeta | |||||||||
| A | 2.00 | 0.68 | 288.8 | 236.4 | 56.6 | 191.0 | 282.5 | 355.7 | 303.2 |
| BI | 0.00 | 0.00 | 288.5 | 181.6 | 46.6 | 201.1 | 281.6 | 149.4 | 167.8 |
| BII | 1.02 | 0.70 | 293.6 | 157.0 | 44.6 | 266.4 | 294.2 | 151.1 | 166.6 |
Energies in kcal/mol and dihedral angles in degrees. Conformations are those optimized at the MP2/6-31+G(d) level in the presence of the four non-target dihedral constraints (Cons)and in the absence of any constraints (Full Opt). Single point RIMP2/cc-pVTZ relative energies are presented. Values in bold indicate dihedrals in which significant changes occurred from the constrained values associated with the respective forms of DNA studied upon full optimization.