Table 1. Experimental and DFT Calculations of the Ring Strain Energies (kcal/mol) of Six-Membered Cyclic Phosphoester (1), Five-Membered Cyclic Phosphoester (2), and 3′,5′-Cyclic Phosphoester (3).
method | 1 | 2 | (R)-3 | (S)-3 |
---|---|---|---|---|
experimental | 5.9 ± 0.3a | |||
B3LYP/6-31+Ga | 0 | 4.1 | 6.3 | 5.9 |
M06-2X/6-31+Ga | 0 | 5.0 | 7.2 | 5.4 |
B97-D/6-31+Ga | 0 | 4.2 | 7.0 | 5.8 |
Experimental value of 2-Me was reported.48