Designing molecular qubits: computational insights into first-row and group 6 transition metal complexes.

ABSTRACT: In the realm of optically addressable qubits, a previously synthesized and characterized Cr(iv) pseudo-tetrahedral complex, featuring four strongly donating ligands surrounding the chromium center, has demonstrated potential as a qubit candidate. This study proposes analogs of this complex through a metal substitution strategy, extending the investigation to different complexes based on metal centers selected from first-row and Group 6 transition metals. Computational modeling based on multiconfigurational methods CASPT2 and MC-PDFT was utilized to calculate energy gaps between ground and excited electronic spin states, and zero-field splitting parameters. Simulations were applied to each equilibrium geometry and related deformations based on vibrational modes. All results align with previ

SUBMITTER: Sauza-de la Vega A 

PROVIDER: S-EPMC12165291 | biostudies-literature | 2025 Jul

REPOSITORIES: biostudies-literature