Table 2. Buried Volume Determination for Copper(I) Chloride Proazaphosphatrane Complexesa.
| %Vbur (expt.) | %Vbur, min. energy structure (theory) | P···Nap (Å), min. energy structure (theory) | %Vbur, high-energy structure (theory) | P···Nap (Å), high-energy structure (theory) | ΔEc (kcal/mol) | |
|---|---|---|---|---|---|---|
| i-PrL | 38.5 | 38.9b | 3.204 | 49.2b | 3.298 | 3.7 |
| i-BuL | 46.1 | 46.1 | 3.262 | 38.5 | 3.150 | 5.1 |
a
See Supporting Information for full calculation details.
b
Based on monomer.
c
Difference in energy between lowest energy structure and high-energy structure.