XPS Study of the Electronic Structure of the Diamagnetic p-Nitroaniline Molecule and the 4,4,5,5-Tetramethyl-2-phenyl-4,5-dihydro-1H-imidasol-3-oxide-1-oxyl Nitroxide Radical Full article
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Journal of Structural Chemistry
ISSN: 0022-4766 , E-ISSN: 1573-8779 |
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| Output data | Year: 2016, Volume: 57, Number: 8, Pages: 1655-1659 Pages count : 5 DOI: 10.1134/S0022476616080217 | ||||
| Tags | nitroxide radical, p-nitroanilin, satellite structure, TD-DFT, X-ray photoelectron spectroscopy (XPS) | ||||
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| Affiliations |
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Funding (1)
| 1 | Russian Foundation for Basic Research | 14-02-31828 |
Abstract:
Interpretation of X-ray photoelectron spectra (XPS) for p-nitroaniline and the nitroxide radical was carried out by the time-dependent density functional theory (TD-DFT) method using the (Z+1)N–1 approximation. Consideration of satellite transitions in the interpretation of the XPS spectra leads to good agreement with experiment. The shape of the X-ray photoelectron spectra of the radicals mainly depends on the relaxation processes caused by the X-ray hole screening effect and leading to the formation of satellite lines. The structure of the satellites in the XPS spectra depends on the spin state of the system and intermolecular interaction
Cite:
Fedorenko A.D.
, Mazalov L.N.
, Kalinkin A.V.
XPS Study of the Electronic Structure of the Diamagnetic p-Nitroaniline Molecule and the 4,4,5,5-Tetramethyl-2-phenyl-4,5-dihydro-1H-imidasol-3-oxide-1-oxyl Nitroxide Radical
Journal of Structural Chemistry. 2016. V.57. N8. P.1655-1659. DOI: 10.1134/S0022476616080217 WOS Scopus РИНЦ AN OpenAlex
XPS Study of the Electronic Structure of the Diamagnetic p-Nitroaniline Molecule and the 4,4,5,5-Tetramethyl-2-phenyl-4,5-dihydro-1H-imidasol-3-oxide-1-oxyl Nitroxide Radical
Journal of Structural Chemistry. 2016. V.57. N8. P.1655-1659. DOI: 10.1134/S0022476616080217 WOS Scopus РИНЦ AN OpenAlex
Original:
Федоренко А.Д.
, Мазалов Л.Н.
, Калинкин А.В.
Применение метода РФЭС для изучения электронного строения диамагнитной молекулы п-нитроанилина и нитроксильного радикала 4,4,5,5-тетраметил-2-фенил-4,5-дигидро-1H-имидазол-3-оксид-1-оксила
Журнал структурной химии. 2016. Т.57. №8. С.1753-1757. DOI: 10.15372/JSC20160821RSCI РИНЦ
Применение метода РФЭС для изучения электронного строения диамагнитной молекулы п-нитроанилина и нитроксильного радикала 4,4,5,5-тетраметил-2-фенил-4,5-дигидро-1H-имидазол-3-оксид-1-оксила
Журнал структурной химии. 2016. Т.57. №8. С.1753-1757. DOI: 10.15372/JSC20160821RSCI РИНЦ
Dates:
| Submitted: | Jan 25, 2016 |
| Published print: | Dec 1, 2016 |
| Published online: | Jan 22, 2017 |
Identifiers:
| Web of science: | WOS:000392617500021 |
| Scopus: | 2-s2.0-85009959572 |
| Elibrary: | 29474962 |
| Chemical Abstracts: | 2017:135101 |
| OpenAlex: | W2577599473 |