Theoretical and experimental studies on stability, bonding and isolation of elusive bis-(dichloro-aluminium) oxides supported by donor-base ligands.

ABSTRACT: Herein, we depict the stability, and bonding studies of bis-(dichloro-aluminium) oxides Cl₂Al-O-AlCl₂ supported by a pair of homo-/hetero-leptic donor base ligands L, L' [L, L' = cyclic alkyl(amino) carbene (cAAC^Me; 1); N-heterocyclic carbene (NHC^Me; 2); di-amido carbene (DAC^Me; 3); L = cAAC^Me, L' = NHC^Me; (4)] with a general formula (L)Al(Cl)₂-O-Al(Cl)₂(L') (1-4) by NBO, QTAIM and EDA-NOCV analyses. Theoretical calculations suggest that 1-4 possess favorable interaction energies (ΔE _int), and bond dissociation energies between L/L', and Al(Cl)₂-O-Al(Cl)₂ fragments via the formation of two dative L→Al bonds [1 > 4 > 2 > 3]. This trend is rational

SUBMITTER: Francis M 

PROVIDER: S-EPMC11934427 | biostudies-literature | 2025 Mar

REPOSITORIES: biostudies-literature