Ultrafast and long-time excited state kinetics of an NIR-emissive vanadium(iii) complex II. Elucidating triplet-to-singlet excited-state dynamics.

ABSTRACT: We report the non-adiabatic dynamics of V^IIICl₃(ddpd), a complex based on the Earth-abundant first-row transition metal vanadium with a d² electronic configuration which is able to emit phosphorescence in solution in the near-infrared spectral region. Trajectory surface-hopping dynamics based on linear vibronic coupling potentials obtained with CASSCF provide molecular-level insights into the intersystem crossing from triplet to singlet metal-centered states. While the majority of the singlet population undergoes back-intersystem crossing to the triplet manifold, 1-2% remains stable during the 10 ps simulation time, enabling the phosphorescence described in Dorn et al. Chem. Sci., 2021, DOI: 10.1039/D1SC02137K. Competing with intersystem crossing, tw

SUBMITTER: Zobel JP 

PROVIDER: S-EPMC8372553 | biostudies-literature | 2021 Aug

REPOSITORIES: biostudies-literature