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Bonding and stability of elusive silaboryne (Si-B) and germaboryne (Ge-B) with donor base ligands
Date Issued
15-07-2023
Author(s)
Abstract
Stabilizing the exotic chemical species possessing multiple bonds is often extremely challenging due to insufficient orbital overlap, especially involving one heavier element. Bulky aryl groups and/or carbene as ligand have previously stabilized the Si-Si, Ge-Ge, and B-B triple bonds. Herein, theoretical calculations have been carried out to shed light on the stability and bonding of elusive silaboryne/germaboryne (Si/Ge-B triple bond) stabilized by donor base ligands ((cAAC)BE(Me)(L); E = Si, L = cAACMe, NHCMe, PMe3; E = Ge, L = cAACMe). The heavier analogues (Sn, Pb) have been further studied for comparison. Additionally, the effects of bulky substituents at the Si and N atoms on the structural parameters and stability of those species have been investigated. Energy decomposition analysis coupled with natural orbital for chemical valence (EDA-NOCV; for Si) showed that cAAC/NHC ligands could stabilize the exotic BSi-Me species more efficiently than PMe3 ligands. The B-Si partial triple bond of the corresponding species possesses a mixture of one covalent electron sharing B-Si σ-bond and two dative π-bonds (B ← Si, B → Si).
Volume
44