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Theoretical Identification of the Six Stable C84 Isomers by IR, XPS, and NEXAFS Spectra
KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Theoretical Chemistry and Biology. Shandong Province Key Laboratory of Medical Physics and Image Processing Technology, School of Physics and Electronics, Shandong Normal University, 250014 Jinan, P. R. China.
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2018 (English)In: Journal of Physical Chemistry A, ISSN 1089-5639, E-ISSN 1520-5215, Vol. 122, no 4, p. 1019-1026Article in journal (Refereed) Published
Abstract [en]

Six stable C84 isomers satisfying isolated pentagon rule (IPR) have been theoretically identified by infrared (IR), X-ray photoelectron (XPS) and near-edge X-ray absorption fine structure (NEXAFS) spectra. The XPS and NEXAFS spectra at the K-edge for all nonequivalent carbon atoms were simulated by the density functional theory method. NEXAFS spectra show stronger dependence than IR and XPS spectra on the six C84 isomers, which can be properly used for isomer identification. Furthermore, spectral components of total spectra for carbon atoms in different local environment have been explored.

Place, publisher, year, edition, pages
American Chemical Society , 2018. Vol. 122, no 4, p. 1019-1026
Keywords [en]
Isomers, Photoelectron spectroscopy, Plants (botany), X ray absorption, X ray photoelectron spectroscopy, Carbon atoms, Density functional theory methods, Isolated-pentagon rules, Local environments, Near-edge X-ray absorption fine structure spectrum, Spectral components, X-ray photoelectrons, XPS spectra, Density functional theory
National Category
Chemical Sciences
Identifiers
URN: urn:nbn:se:kth:diva-227443DOI: 10.1021/acs.jpca.7b12018ISI: 000424316400019Scopus ID: 2-s2.0-85041439631OAI: oai:DiVA.org:kth-227443DiVA, id: diva2:1210291
Note

Export Date: 9 May 2018; Article; CODEN: JPCAF; Correspondence Address: Song, X.-N.; Shandong Province Key Laboratory of Medical Physics and Image Processing Technology, School of Physics and Electronics, Shandong Normal UniversityChina; email: xiuneng@sdnu.edu.cn; Funding details: Shandong Province; Funding details: MOE, Ministry of Education; Funding details: CFSR, Canon Foundation for Scientific Research; Funding details: 11374195, NSFC, National Natural Science Foundation of China; Funding details: 21303096, NSFC, National Natural Science Foundation of China; Funding details: 11404193, NSFC, National Natural Science Foundation of China; Funding text: This work is supported by the National Natural Science Foundation of China (Grant Nos. 11404193, 21303096, and 11374195) and the Scientific Research Foundation for the Returned Overseas Chinese Scholars, State Education Ministry. Thanks to the support of the Taishan scholar project of Shandong Province. QC 20180528

Available from: 2018-05-28 Created: 2018-05-28 Last updated: 2018-05-28Bibliographically approved

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