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Hydrogen bonding in acetone clusters probed by near-edge x-ray absorption fine structure spectroscopy in the carbon and oxygen K-edge regions

J. Chem. Phys. 131, 174311 (2009); doi:10.1063/1.3257962

Published 5 November 2009

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Y. Tamenori,1 O. Takahashi,2 K. Yamashita,2 T. Yamaguchi,3 K. Okada,2,4 K. Tabayashi,2 T. Gejo,3 and K. Honma3
1Japan Synchrotron Radiation Research Institute/SPring-8, 1-1-1 Kouto, Sayo, Hyogo 679-5198, Japan
2Department of Chemistry, Hiroshima University, Higashi-Hiroshima, Hiroshima 739-8526, Japan
3Department of Material Science, University of Hyogo, 3-2-1 Kohto, Kamigori, Hyogo 678-1297, Japan
4Institute for Molecular Science, 38 Nishigo-Naka, Myodaiji, Okazaki 444-8585, Japan
Hydrogen bonding in acetone clusters was investigated using near-edge x-ray absorption fine structure (NEXAFS) spectroscopy and density functional theory calculations in the carbon and oxygen K-edge regions. The partial-ion-yield (PIY) curves of the cluster ions were measured as the NEXAFS spectra of acetone clusters. In the carbon K-edge region, the first resonance peak, which was assigned to the CCO 1s-->pi*(C=O) resonance transition, showed no substantial change in the PIY curves of the acetone clusters, while the CCH3 1s-->3ppi(CH3) excitation feature was found to be strongly suppressed. The selective suppression of the CCH3 1s-->3ppi(CH3) resonance transition can be explained by the change in the character of the 3ppi(CH3) orbital due to the C=O[centered ellipsis]H–C type of hydrogen-bonding interaction. On the other hand, the NEXAFS spectra of the acetone molecule and clusters were almost identical in the oxygen K-edge region, except for a small shift in the pi*(C=O) resonance of 0.13 eV, because the character of the pi*(C=O) orbital remained, regardless of the C=O[centered ellipsis]H–C hydrogen bonding interaction. ©2009 American Institute of Physics
History: Received 10 July 2009; accepted 13 October 2009; published 5 November 2009
Permalink: http://link.aip.org/link/?JCPSA6/131/174311/1
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KEYWORDS and PACS

Keywords
PACS
  • 78.70.Dm
    X-ray absorption spectra (condensed matter)
  • 71.15.Mb
    Density functional theory, local density approximation, gradient and other corrections (condensed matter electronic structure)
  • 73.22.-f
    Electronic structure of nanoscale materials
  • 61.46.Bc
    Structure of clusters (nanoscale materials)
  • YEAR: 2009

PUBLICATION DATA

ISSN:
0021-9606 (print)   1089-7690 (online)
Publisher:
AIP is a member of CrossRef AIP

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