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Excitation-Wavelength-Dependent Photophysics of d8d8 Di-isocyanide Complexes

The result's identifiers

  • Result code in IS VaVaI

    <a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F22%3A00549946" target="_blank" >RIV/61388955:_____/22:00549946 - isvavai.cz</a>

  • Alternative codes found

    RIV/60461373:22310/22:43924236

  • Result on the web

    <a href="http://hdl.handle.net/11104/0325841" target="_blank" >http://hdl.handle.net/11104/0325841</a>

  • DOI - Digital Object Identifier

    <a href="http://dx.doi.org/10.1021/acs.inorgchem.1c02645" target="_blank" >10.1021/acs.inorgchem.1c02645</a>

Alternative languages

  • Result language

    angličtina

  • Original language name

    Excitation-Wavelength-Dependent Photophysics of d8d8 Di-isocyanide Complexes

  • Original language description

    Binuclear Rh(I) and Ir(I) TMB (2,5-dimethyl-2,5-diisocyanohexane) and dimen (1,8-diisocyanomenthane) complexes possess dσ*pσ and dπpσ singlet and triplet excited states that can be selectively excited in the visible and UV spectral regions. Using perturbational spin–orbit TDDFT, we unraveled the detailed character and spin mixing of these electronic transitions and found that delocalization of pσ and dπ orbitals over C≡N– groups makes C≡N stretching vibrations sensitive reporters of electron density and structural changes upon electronic excitation. Picosecond time-resolved infrared spectra measured after visible light, 375 nm, and 316 nm excitation revealed excitation-wavelength-dependent deactivation cascades. Visible light irradiation prepares the 1dσ*pσ state that, after one or two (sub)picosecond relaxation steps, undergoes 70–1300 ps intersystem crossing to 3dσ*pσ, which is faster for the more flexible dimen complexes. UV-excited 1,3dπpσ states decay with (sub)picosecond kinetics through a manifold of high-lying triplet and mixed-spin states to 3dσ*pσ with lifetimes in the range of 6–19 ps (316 nm) and 19–43 ps (375 nm, Ir only), bypassing 1dσ*pσ. Most excited-state conversion and some relaxation steps are accompanied by direct decay to the ground state that is especially pronounced for the most flexible long/eclipsed Rh(dimen) conformer.

  • Czech name

  • Czech description

Classification

  • Type

    J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database

  • CEP classification

  • OECD FORD branch

    10403 - Physical chemistry

Result continuities

  • Project

    Result was created during the realization of more than one project. More information in the Projects tab.

  • Continuities

    I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Others

  • Publication year

    2022

  • 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

    1520-510X

  • Volume of the periodical

    61

  • Issue of the periodical within the volume

    6

  • Country of publishing house

    US - UNITED STATES

  • Number of pages

    15

  • Pages from-to

    2745-2759

  • UT code for WoS article

    000732030300001

  • EID of the result in the Scopus database

    2-s2.0-85121641950