Summary of EDA-NOCV calculations on complex anions [rac-1]−, [rac-6]−, [rac-7]−, [meso-8]−. All energies are given in kcal mol−1. Eint: total interaction energy between the two given fragments. EL→M: interaction energy arising from donor interactions between the ligand fragment and the cobalt atom (a: σ–donor interactions, b: π–donor interactions). EM→L: interaction energy arising from π backdonation from the cobalt atom to the ligand fragment.
Fragments | E int | E L→M | E M→L | |
---|---|---|---|---|
[rac-1]− | [Co{1,2-(PMes)2C2B10H10}]−, cod | 190 | 29b | 150 |
[rac-6]− | [Co{1,2-(PMes)2C2B10H10}]−, 2 CyNC | 162 | 52a | 93 |
[rac-7]− | [Co{1,2-(PMes)2C2B10H10}]−, tBu2C2P2 | 214 | 28b | 161 |
[meso-8]− | [Co{1,2-(P3Mes2)C2B10H10}], P3− | 175 | 66b | 82 |