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
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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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