The importance of finite temperature and vibrational sampling in the absorption spectrum of a nitro-functionalized Ru(ii) water oxidation catalyst.

ABSTRACT: Consideration of finite temperature and vibrational motion can be an essential component for accurate simulations of absorption spectra. Here we use finite-temperature Wigner phase-space sampling to investigate the intense absorption of the water oxidation catalyst Ru(dppip-NO₂) in the visible (vis) region. The influence of vibrational and torsional motions as well as temperature effects are addressed for the different protonation forms of the pH-sensitive dppip-NO₂ ligand of the catalyst. Excitations to the nitrophenyl group and π-system of dppip-NO₂, which characterize the absorption band in the equilibrium spectra, experience energy shifts and a significant decrease in oscillator strength when nuclear motion is considered. The importance of excitations t

SUBMITTER: Wernbacher AM 

PROVIDER: S-EPMC8371993 | biostudies-literature | 2021 Aug

REPOSITORIES: biostudies-literature