Skip to main content
. 2021 Jul 7;12(33):11225–11235. doi: 10.1039/d1sc02948g

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