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Experimental Demonstration of a Spectral Fingerprint for the Saddle and Inverted Conformations of Porphyrins on Copper

Frampton, Eleanor S. LU ; Gray, Ailish ; Clarke, Michael ; Edmondson, Matthew ; Bradford, Jonathan ; Duncan, David A. and Saywell, Alex (2025) In Journal of Physical Chemistry Letters 16(20). p.5012-5017
Abstract

Combined density functional theory (DFT) and X-ray standing wave (XSW) studies have previously provided evidence for the preferential adoption of an inverted conformation of 2H-TPP on Cu(111) in contrast to the saddle conformation usually favored by porphyrin molecules adsorbed on metals. We experimentally demonstrate, via X-ray photoelectron spectroscopy (XPS) analysis, that the binding energies of the aminic and iminic nitrogen species provide a spectral fingerprint for both inverted and saddle conformations, as predicted by DFT studies. Our complementary scanning tunneling microscopy (STM) characterization also reveals conversion from the saddle to inverted conformation at an elevated temperature for an analogous porphyrin species... (More)

Combined density functional theory (DFT) and X-ray standing wave (XSW) studies have previously provided evidence for the preferential adoption of an inverted conformation of 2H-TPP on Cu(111) in contrast to the saddle conformation usually favored by porphyrin molecules adsorbed on metals. We experimentally demonstrate, via X-ray photoelectron spectroscopy (XPS) analysis, that the binding energies of the aminic and iminic nitrogen species provide a spectral fingerprint for both inverted and saddle conformations, as predicted by DFT studies. Our complementary scanning tunneling microscopy (STM) characterization also reveals conversion from the saddle to inverted conformation at an elevated temperature for an analogous porphyrin species (Br2TPP).

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author
; ; ; ; ; and
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Journal of Physical Chemistry Letters
volume
16
issue
20
pages
6 pages
publisher
The American Chemical Society (ACS)
external identifiers
  • pmid:40355097
  • scopus:105004799659
ISSN
1948-7185
DOI
10.1021/acs.jpclett.5c00498
language
English
LU publication?
yes
id
756ab528-935c-446a-a55f-bd3724b23a78
date added to LUP
2025-08-04 12:04:18
date last changed
2025-08-05 03:00:04
@article{756ab528-935c-446a-a55f-bd3724b23a78,
  abstract     = {{<p>Combined density functional theory (DFT) and X-ray standing wave (XSW) studies have previously provided evidence for the preferential adoption of an inverted conformation of 2H-TPP on Cu(111) in contrast to the saddle conformation usually favored by porphyrin molecules adsorbed on metals. We experimentally demonstrate, via X-ray photoelectron spectroscopy (XPS) analysis, that the binding energies of the aminic and iminic nitrogen species provide a spectral fingerprint for both inverted and saddle conformations, as predicted by DFT studies. Our complementary scanning tunneling microscopy (STM) characterization also reveals conversion from the saddle to inverted conformation at an elevated temperature for an analogous porphyrin species (Br<sub>2</sub>TPP).</p>}},
  author       = {{Frampton, Eleanor S. and Gray, Ailish and Clarke, Michael and Edmondson, Matthew and Bradford, Jonathan and Duncan, David A. and Saywell, Alex}},
  issn         = {{1948-7185}},
  language     = {{eng}},
  number       = {{20}},
  pages        = {{5012--5017}},
  publisher    = {{The American Chemical Society (ACS)}},
  series       = {{Journal of Physical Chemistry Letters}},
  title        = {{Experimental Demonstration of a Spectral Fingerprint for the Saddle and Inverted Conformations of Porphyrins on Copper}},
  url          = {{http://dx.doi.org/10.1021/acs.jpclett.5c00498}},
  doi          = {{10.1021/acs.jpclett.5c00498}},
  volume       = {{16}},
  year         = {{2025}},
}