Table 2. Experimental and computed binding enthalpies and geometries (DFT) for site II CO2. Distances and angles are listed in Å and degrees, respectively.
| M2+ | DFT (rev-vdW-DF2 + U) |
Diffraction data |
|||
| –Hb (kJ mol–1) | O···Cl a | O–C–O b | O···Cl a | O–C–O b | |
| Cr | 26.6 | 3.303 | 179.1 | 3.17(3) | 179(6) |
| Fe | 24.5 | 3.237 | 179.7 | 3.38(2) | 179(7) |
| Cu | 26.8 | 3.300 | 179.4 | 3.27(2) | 179(8) |
aTheoretical and computed bond distances describe the distance between the oxygen atom in CO2 and the chlorine atom in the center of the cluster.
bThe intramolecular O–C–O angle of the CO2 molecule.