Bonding and Stability of C6F4 Bridged by Bis‐Carbenes: EDA‐NOCV Analysis of (L)2C6F4 [L = SNHCDip, cAACMe

Abstract

AbstractThe donor base ligand stabilized compound (L)2C6F4 [1 for L=saturated N‐heterocyclic carbene (SNHCDip) and 2 for L=cyclic alkyl(amino) carbene (cAACMe)] has been investigated by energy decomposition analysis (EDA) coupled with natural orbital for chemical valence (NOCV) calculation. The bonding analysis of 1 has revealed that (SNHCDip)2+ prefers to form an electron sharing σ‐bond, a dative σ‐bond and two dative π‐bonds with the central C6F4− unit in their doublet states. In contrast, (cAACMe)2 forms two electron sharing σ‐bonds and two electron sharing π‐bonds with the neutral C6F4 unit of 2 in their quintet states.