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Thermally induced intra-molecular transformation and metalation of free-base porphyrin on Au(111) surface steered by surface confinement and ad-atoms

The result's identifiers

  • Result code in IS VaVaI

    <a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68378271%3A_____%2F20%3A00539769" target="_blank" >RIV/68378271:_____/20:00539769 - isvavai.cz</a>

  • Alternative codes found

    RIV/61989592:15310/20:73604248

  • Result on the web

    <a href="http://hdl.handle.net/11104/0317468" target="_blank" >http://hdl.handle.net/11104/0317468</a>

  • DOI - Digital Object Identifier

    <a href="http://dx.doi.org/10.1039/d0na00401d" target="_blank" >10.1039/d0na00401d</a>

Alternative languages

  • Result language

    angličtina

  • Original language name

    Thermally induced intra-molecular transformation and metalation of free-base porphyrin on Au(111) surface steered by surface confinement and ad-atoms

  • Original language description

    We investigated chemical transformations of a fluorinated free-base porphyrin, 5,10,15,20-tetrakis(4-fluorophenyl)-21,23H-porphyrin (2H-4FTPP) under a Au(111) surface confinement and including gold adatoms by using an experiment and density functional theory based first-principles calculations. Annealing of 2H-4FTPP led to cyclodehydrogenation of the molecule to a π-extended fused aromatic planar compound, 2H-4FPP, and metallation of the porphyrin ring by Au atoms to Au-4FPP complex. Noticeable lowering of bond-dissociation energies of the pyrrole's C–H bonds of the Au(111) supported molecule with respect to their values in the gas phase explained the observed on-surface planarization. Our findings also indicate that Au adatoms may catalyze cleavage of C–H/F bonds in temperature-initiated processes on Au surfaces. BDEs and explicit inclusion of Au adatoms helps to rationalize thermally induced chemical reactions on the respective surface.n

  • 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

    <a href="/en/project/EF16_019%2F0000754" target="_blank" >EF16_019/0000754: Nanotechnologies for Future</a><br>

  • Continuities

    I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Others

  • Publication year

    2020

  • Confidentiality

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

Data specific for result type

  • Name of the periodical

    NANOSCALE ADVANCES

  • ISSN

    2516-0230

  • e-ISSN

  • Volume of the periodical

    2

  • Issue of the periodical within the volume

    7

  • Country of publishing house

    GB - UNITED KINGDOM

  • Number of pages

    6

  • Pages from-to

    2986-2991

  • UT code for WoS article

    000548194900040

  • EID of the result in the Scopus database

    2-s2.0-85088425079