Near edge X-ray absorption fine structure resonances of quinoide molecules
(2000) In Langmuir 16(16). p.6674-6681- Abstract
We report on C 1s and N 1s near-edge X-ray absorption (NEXAFS) investigations of highly oriented ultrathin films of 2,5-dimethyl-N,N′-dicyanoquinonediimine (DMe-DCNQI), tetracyano-quinonedimethane (TCNQ), and 2,5-dimethyl-1,4-benzoquinone (DMe-BQ) adsorbed on Ag(111). Several sharp resonances are resolved in the spectra indicating the localized electronic structure of these quinoide molecules. The comparison of the angle-dependent DMe-DCNQI results with those from other molecules and literature data on cyano-containing molecules leads to the conclusion that the common building-block approach is not sufficient, but that the interpretation of most valence orbitals being delocalized within the whole molecule appears to be more appropriate... (More)
We report on C 1s and N 1s near-edge X-ray absorption (NEXAFS) investigations of highly oriented ultrathin films of 2,5-dimethyl-N,N′-dicyanoquinonediimine (DMe-DCNQI), tetracyano-quinonedimethane (TCNQ), and 2,5-dimethyl-1,4-benzoquinone (DMe-BQ) adsorbed on Ag(111). Several sharp resonances are resolved in the spectra indicating the localized electronic structure of these quinoide molecules. The comparison of the angle-dependent DMe-DCNQI results with those from other molecules and literature data on cyano-containing molecules leads to the conclusion that the common building-block approach is not sufficient, but that the interpretation of most valence orbitals being delocalized within the whole molecule appears to be more appropriate as confirmed by semiempirical INDO/S SDCI calculations. The NEXAFS spectra of the related DMe-DCNQI charge transfer salts also reflect strongly delocalized molecular orbitals very different from those of unreacted DCNQI.
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- author
- Bässler, M. LU ; Fink, R. ; Buchberger, C. ; Väterlein, P. ; Jung, M. and Umbact, E.
- publishing date
- 2000-08-08
- type
- Contribution to journal
- publication status
- published
- in
- Langmuir
- volume
- 16
- issue
- 16
- pages
- 8 pages
- publisher
- The American Chemical Society (ACS)
- external identifiers
-
- scopus:0343777314
- ISSN
- 0743-7463
- DOI
- 10.1021/la0002536
- language
- English
- LU publication?
- no
- id
- 11b4b80b-4d5b-45eb-9949-f3475cb70d33
- date added to LUP
- 2020-11-02 16:34:35
- date last changed
- 2022-02-01 17:21:57
@article{11b4b80b-4d5b-45eb-9949-f3475cb70d33,
abstract = {{<p>We report on C 1s and N 1s near-edge X-ray absorption (NEXAFS) investigations of highly oriented ultrathin films of 2,5-dimethyl-N,N′-dicyanoquinonediimine (DMe-DCNQI), tetracyano-quinonedimethane (TCNQ), and 2,5-dimethyl-1,4-benzoquinone (DMe-BQ) adsorbed on Ag(111). Several sharp resonances are resolved in the spectra indicating the localized electronic structure of these quinoide molecules. The comparison of the angle-dependent DMe-DCNQI results with those from other molecules and literature data on cyano-containing molecules leads to the conclusion that the common building-block approach is not sufficient, but that the interpretation of most valence orbitals being delocalized within the whole molecule appears to be more appropriate as confirmed by semiempirical INDO/S SDCI calculations. The NEXAFS spectra of the related DMe-DCNQI charge transfer salts also reflect strongly delocalized molecular orbitals very different from those of unreacted DCNQI.</p>}},
author = {{Bässler, M. and Fink, R. and Buchberger, C. and Väterlein, P. and Jung, M. and Umbact, E.}},
issn = {{0743-7463}},
language = {{eng}},
month = {{08}},
number = {{16}},
pages = {{6674--6681}},
publisher = {{The American Chemical Society (ACS)}},
series = {{Langmuir}},
title = {{Near edge X-ray absorption fine structure resonances of quinoide molecules}},
url = {{http://dx.doi.org/10.1021/la0002536}},
doi = {{10.1021/la0002536}},
volume = {{16}},
year = {{2000}},
}