EDA-NOCV Analysis of Donor-Base-Stabilized Elusive Monomeric Aluminum Phosphides [(L)P-Al(L'); L, L' = cAAC^Me, NHC^Me, PMe₃].

ABSTRACT: Herein, we report on the stability and bonding analysis of donor-base-stabilized monomeric AlP species (1-6) of the general formula (L)P-Al(L'); [L = cAAC^Me, L' = cAAC^Me, NHC^Me, PMe₃, (N ⁱ Pr₂)₂ (1-4); L = L' = NHC^Me, PMe₃ (5 and 6); cAAC = cyclic alkyl(amino) carbene; NHC = N-heterocyclic carbene]. Energy decomposition analysis coupled with natural orbitals for chemical valence (EDA-NOCV) analysis indicates the synthetic viability of this class of species, stabilized in their singlet ground state, in the laboratory. The C_L-P bond is found to be a partial double bond (WBI ∼ 1.45), while the C_L/P_L-Al bond is a si

SUBMITTER: Francis M 

PROVIDER: S-EPMC8867586 | biostudies-literature | 2022 Feb

REPOSITORIES: biostudies-literature