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Electronic Structur...
Electronic Structure Characterization of a Thiophene Benzo-Annulated Series of Common Building Blocks for Donor and Acceptor Compounds Studied by Gas Phase Photoelectron and Photoabsorption Synchrotron Spectroscopies
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Toffoli, D. (author)
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Guarnaccio, A. (author)
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Grazioli, C. (author)
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- Zhang, Teng, 1988- (author)
- Uppsala universitet,Molekyl- och kondenserade materiens fysik
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- Johansson, Fredrik (author)
- Uppsala universitet,Molekyl- och kondenserade materiens fysik
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de Simone, M. (author)
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Coreno, M. (author)
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Santagata, A. (author)
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D’Auria, M. (author)
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- Puglia, Carla (author)
- Uppsala universitet,Molekyl- och kondenserade materiens fysik
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Bernes, E. (author)
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Stener, M. (author)
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Fronzoni, G. (author)
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(creator_code:org_t)
- 2018-10-15
- 2018
- English.
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In: Journal of Physical Chemistry A. - : American Chemical Society. - 1089-5639 .- 1520-5215. ; 122:44, s. 8745-8761
- Related links:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
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- The near-edge x-ray-absorption fine-structure (NEXAFS) and Xray photoelectron spectroscopy (XPS) spectra of benzo[b]thiophene (BBT) and dibenzothiophene (DBT) in the gas phase have been measured at the carbon Kedge and sulfur L-II,L-III-edge regions. The assignment of the spectral features has been provided by theoretical calculations based on density functional theory (DFT) and its time-dependent generalization (TDDFT) in the linear response regime. Observed trends in computed C 1s and S 2p ionization potentials (IPs) have been rationalized in terms of both the inductive effects due to the presence of S and the increased pi-electrons delocalization arising from the benzoannulation process. The analysis of the NEXAFS carbon K-edge and sulfur L-II,L-III-edge regions regions provided information on both low-lying delocalized virtual pi orbitals, and higher-lying localized sigma*(C-S) states. The evolution of the NEXAFS carbon K-edge spectral features along the series thiophene (T) and derivatives, BBT and DBT, is informative of a stabilizing effect due to increased aromaticity. This effect is however more pronounced in going from T to BBT compared to the introduction of a second annulated phenyl ring in DBT. The nature of the most intense sulfur L-II,L-III-edge NEXAFS spectral features is instead conserved along the series reflecting thus the localized nature of the virtual states involved in the S 2p core-excitation process.
Subject headings
- NATURVETENSKAP -- Kemi -- Fysikalisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Physical Chemistry (hsv//eng)
Publication and Content Type
- ref (subject category)
- art (subject category)
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- By the author/editor
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Toffoli, D.
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Guarnaccio, A.
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Grazioli, C.
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Zhang, Teng, 198 ...
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Johansson, Fredr ...
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de Simone, M.
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show more...
-
Coreno, M.
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Santagata, A.
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D’Auria, M.
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Puglia, Carla
-
Bernes, E.
-
Stener, M.
-
Fronzoni, G.
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show less...
- About the subject
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- NATURAL SCIENCES
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NATURAL SCIENCES
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and Chemical Science ...
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and Physical Chemist ...
- Articles in the publication
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Journal of Physi ...
- By the university
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Uppsala University