Stabilisation and reactivity studies of donor-base ligand-supported gallium-phosphides with stronger binding energy: a theoretical approach.

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(B

SUBMITTER: Francis M 

PROVIDER: S-EPMC9993238 | biostudies-literature | 2023 Mar

REPOSITORIES: biostudies-literature