Bond distances of C2–C4 of RC(O)O˙ radicals determined with MP2/DZP geometry optimization and bond orders (BOs) of C2–C4 calculated with the ROHF/DZP method for the optimized geometry.
| R . | r(C2–C4)/Å . | BO(C2–C4) . |
|---|---|---|
| CH3 | 1.514 | 1.044 |
| CH2F | 1.524 | 1.011 |
| CHF2 | 1.538 | 0.974 |
| CF3 | 1.548 | 0.963 |
| CH2–CH3 | 1.520 | 1.023 |
| CH2–CH2F | 1.522 | 1.000 |
| CH2–CHF2 | 1.519 | 1.001 |
| CH2–CF3 | 1.522 | 0.999 |
| CHF–CH3 | 1.533 | 0.973 |
| CHF–CH2F | 1.533 | 0.961 |
| CHF–CHF2 | 1.528 | 0.970 |
| CHF–CF3 | 1.540 | 0.965 |
| CF2–CH3 | 1.545 | 0.952 |
| CF2–CH2F | 1.543 | 0.942 |
| CF2–CHF2 | 1.548 | 0.938 |
| CF2–CF3 | 1.546 | 0.941 |
| R . | r(C2–C4)/Å . | BO(C2–C4) . |
|---|---|---|
| CH3 | 1.514 | 1.044 |
| CH2F | 1.524 | 1.011 |
| CHF2 | 1.538 | 0.974 |
| CF3 | 1.548 | 0.963 |
| CH2–CH3 | 1.520 | 1.023 |
| CH2–CH2F | 1.522 | 1.000 |
| CH2–CHF2 | 1.519 | 1.001 |
| CH2–CF3 | 1.522 | 0.999 |
| CHF–CH3 | 1.533 | 0.973 |
| CHF–CH2F | 1.533 | 0.961 |
| CHF–CHF2 | 1.528 | 0.970 |
| CHF–CF3 | 1.540 | 0.965 |
| CF2–CH3 | 1.545 | 0.952 |
| CF2–CH2F | 1.543 | 0.942 |
| CF2–CHF2 | 1.548 | 0.938 |
| CF2–CF3 | 1.546 | 0.941 |