All
All

What are you looking for?

All
Projects
Organizations

Quick search

  • Projects supported by TA ČR
  • Excellent projects
  • Projects with the highest public support
  • Current projects

Smart search

  • That is how I find a specific +word
  • That is how I leave the -word out of the results
  • “That is how I can find the whole phrase”

Re and Br X-ray Absorption Near-Edge Structure Study of the Ground and Excited States of [ReBr(CO)3(bpy)] Interpreted by DFT and TDDFT Calculations

Result description

X-ray absorption spectra of fac-[ReBr(CO)3(bpy)] near the Re L3- and Br K-edges were measured in a steady-state mode as well as timeresolved at 630 ps after 355 nm laser pulse excitation. Relativistic spinorbit time-dependent density functional theory (TD-DFT) calculations account well for the shape of the near-edge absorption (the "white line") of the ground-state Re spectrum, assigning the lowest-lying transitions as core-toligand metal-to-ligand charge transfer from Re 2p3/2 into predominantly ?*(bpy) molecular orbitals (MOs) containing small 5d contributions, followed in energy by transitions into ?* Re(CO)3 and delocalized ?*/?* MOs. Transitions gain their intensities from Re 5d and 6s participation in the target orbitals. The 5d character is distributed over many unoccupied MOs; the 5d contribution to any single empty MO does not exceed 29%. The Br K-edge spectrum is dominated by the ionization edge and multiple scattering features, the pre-edge electronic transitions being very

Keywords

carbonyl-bipyridine complexesdensity functional theoryorder regular approximation

The result's identifiers

Alternative languages

  • Result language

    angličtina

  • Original language name

    Re and Br X-ray Absorption Near-Edge Structure Study of the Ground and Excited States of [ReBr(CO)3(bpy)] Interpreted by DFT and TDDFT Calculations

  • Original language description

    X-ray absorption spectra of fac-[ReBr(CO)3(bpy)] near the Re L3- and Br K-edges were measured in a steady-state mode as well as timeresolved at 630 ps after 355 nm laser pulse excitation. Relativistic spinorbit time-dependent density functional theory (TD-DFT) calculations account well for the shape of the near-edge absorption (the "white line") of the ground-state Re spectrum, assigning the lowest-lying transitions as core-toligand metal-to-ligand charge transfer from Re 2p3/2 into predominantly ?*(bpy) molecular orbitals (MOs) containing small 5d contributions, followed in energy by transitions into ?* Re(CO)3 and delocalized ?*/?* MOs. Transitions gain their intensities from Re 5d and 6s participation in the target orbitals. The 5d character is distributed over many unoccupied MOs; the 5d contribution to any single empty MO does not exceed 29%. The Br K-edge spectrum is dominated by the ionization edge and multiple scattering features, the pre-edge electronic transitions being very

  • Czech name

  • Czech description

Classification

  • Type

    Jx - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)

  • CEP classification

    CF - Physical chemistry and theoretical chemistry

  • OECD FORD branch

Result continuities

Others

  • Publication year

    2013

  • Confidentiality

    S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Data specific for result type

  • Name of the periodical

    Inorganic Chemistry

  • ISSN

    0020-1669

  • e-ISSN

  • Volume of the periodical

    52

  • Issue of the periodical within the volume

    10

  • Country of publishing house

    US - UNITED STATES

  • Number of pages

    11

  • Pages from-to

    5775-5785

  • UT code for WoS article

    000319720400025

  • EID of the result in the Scopus database