Conformational constraints in [Ni(P<sup>R</sup> <sub>2</sub>N<sup>R'</sup> <sub>2</sub>)<sub>2</sub>] complexes for tuning H<sub>2</sub> production and oxidation: a DFT-based ligand design study.
Ontology highlight
ABSTRACT: [Ni(PR 2NR' 2)2] complexes catalyze H2 production or oxidation depending on the nature of the two bidentate P2N2 ligands. Ligand design plays a crucial role in determining the reaction direction and catalytic properties. In this study, density functional theory (DFT) calculations were performed to analyze the structural and energetic properties of Ni complexes with (R, R') = (H, H), (Me, Me), (Cy, Me), ( t Bu, Me), (CF3, H), and (NH2, H). Based on the structural features, relative stabilities of the NiII and Ni0 complexes, and their energy profiles, these Ni complexes were classified into three groups, I-III. In group I, the reaction is sligh
SUBMITTER: Hadsadee S
PROVIDER: S-EPMC12477667 | biostudies-literature | 2025 Sep
REPOSITORIES: biostudies-literature
ACCESS DATA
