ArticleRSC advances2023
Stabilisation and reactivity studies of donor-base ligand-supported gallium-phosphides with stronger binding energy: a theoretical approach.
Article in RSC advances, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 1 paper.
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1 citing paper in PubMed.
- Probing the interactions between cations and borazine analogue complexes.Journal of molecular modeling · 2026Article
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Abstract
Gallium phosphide is a three-dimensional polymeric material of the hetero-diatomic GaP unit, which has a wurtzite type structure, and captivating application as a light emitting diode (LED). As a result, there is a constant search for suitable precursors to synthesise GaP-based materials. However, the corresponding monomeric species is exotic in nature due to the expected Ga[triple bond, length as m-dash]P multiple bond. Herein, we report on the theoretical studies of stability, chemical bonding, and reactivity of the monomeric gallium phosphides with two donor base ligands having tuneable binding energies. We have performed detailed investigations using density functional theory at three different levels (BP86/def2-TZVPP, B3LYP/def2-TZVPP, M06-2X/def2-TZVPP), QTAIM and EDA-NOCV (BP86-D3(BJ)/TZ2P, M06-2X/TZ2P) to analyse various ligand-stabilised GaP monomers, which revealed the synthetic viability of such species in the presence of stable singlet carbenes,
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