Inorganic Chemistry· 2026Q1
Spin-Vibronic Mechanism of Light-Driven Coordination-Induced Spin-State Switching in a Nickel(II) Complex
- 0citations
- Q1SCImago
- 2026year
Short summary
Light exposure triggers a spin-state switch in a Ni(II) complex by driving population transfer from excited states to a dissociative metal-centered state, weakening a bond and promoting a geometry change.
AI-generated from the title and abstract; the full text is not read.
Key points
- Light exposure drives population transfer from excited charge-transfer states to a dissociative metal-centered state in a Ni(II) complex.
- Two Ni-ligand stretching modes are key to this ultrafast population transfer.
- The process weakens the axial pyridine bond, promoting a geometry change from octahedral to square-planar.
- This mechanism explains coordination-induced spin-state switching triggered by light.
AI-generated from the title and abstract; the full text is not read.
Abstract
Abstract In Ni(II) complexes, spin-state switching is governed by changes in the coordination number and the nature of the ligand field. We report the ultrafast photorelaxation of an axial-pyridine-coordinated octahedral Ni(II) complex with a phenazine fluorophore using multi-configurational electronic structure calculations and quantum wavepacket dynamics. Potential energy surfaces for 20 states of high-spin and low-spin metal-centered (MC), ligand-centered, and charge-transfer (CT) characters were computed using the CAS(12,9)/NEVPT2 method and incorporated into a spin-vibronic Hamiltonian that was propagated using the multiconfigurational time-dependent Hartree method. Axial ligation stabilizes a dense manifold of 3MC states and enhances intersystem crossing via strong spin-orbit coupling. Two Ni-ligand stretching modes drive ultrafast population transfer from bright intraligand CT states into a predissociative MC state. This promotes fluorescence quenching and predissociative axial pyridine bond weakening that can potentially facilitate a coordination-induced spin-state switch from an octahedral to a square-planar geometry.
The authors' abstract, as published at the source. Inorganic Chemistry, 2026 · DOI ↗
Continue with a free account
Ask the paper: 3 free questions a day about this paper; save it, get its citation, new summaries every day for your field. Takeaways are Premium.
Continue free on the webSign in with Google or Apple; no card needed. You come back to this paper.
On your phone:
Field: Electronic, Optical and Magnetic Materials
Electronic, Optical and Magnetic MaterialsMaterials Science