Tuning the molecular antenna effect using donor and acceptor substituents on the optical properties of the [(C5F5)2ThMCp2]2+ and [(C5F5)2ThMCpL2]+ complexes, where M = Fe, Ru and Os and L = CO and C5H5N

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Abstract

In the present work, a theoretical methodology based on DFT is used to establish the effects of the electron rearrangements on the optical properties in a series of unsupported Th-M (transition metal) complexes of the form: and where Cp = C5H5 -, Cp′′ = C5F5 -, L = CO, C5H5N (py) and TM = Fe, Ru, Os. The role of the [MCp(L)2] chromophore is determined using different theoretical approaches like Morokuma-Ziegler energy decomposition analysis combined with the Extended Transition State with Natural Orbitals of Chemical Valence (ETS-NOCV). An important electron-donation and back-donation synergic interaction was found, which determines the degree of covalence of the chemical bond. Finally, the spin-orbit-ZORA calculation shows the possible Near Infra-Red (NIR) emission induced by the transition metal chromophore accomplishing the antenna effect that justifies the sensitization of the actinide complexes.

Original languageEnglish
Pages (from-to)11013-11022
Number of pages10
JournalNew Journal of Chemistry
Volume42
Issue number13
DOIs
Publication statusPublished - 1 Jan 2018

ASJC Scopus subject areas

  • Catalysis
  • Chemistry(all)
  • Materials Chemistry

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