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Application of X-ray absorption spectroscopy for L 3 -edges of Dy and Yb in dibenzoylmethanide complexes: Experiment and theoretical interpretation. / Andreeva, Aleksandra Yu; Pankin, Ilia A.; Sukhikh, Taisiya S. et al.
In: Journal of Molecular Structure, Vol. 1188, 15.07.2019, p. 205-213.Research output: Contribution to journal › Article › peer-review
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TY - JOUR
T1 - Application of X-ray absorption spectroscopy for L 3 -edges of Dy and Yb in dibenzoylmethanide complexes: Experiment and theoretical interpretation
AU - Andreeva, Aleksandra Yu
AU - Pankin, Ilia A.
AU - Sukhikh, Taisiya S.
AU - Kravtsova, Antonina N.
AU - Konchenko, Sergey N.
AU - Kozlova, Svetlana G.
AU - Soldatov, Alexander V.
N1 - Publisher Copyright: © 2019 Elsevier B.V.
PY - 2019/7/15
Y1 - 2019/7/15
N2 - Local atomic and electronic structure of Dy- and Yb-based dibenzoylmethanide complexes has been investigated by analysis of experimental and theoretical L 3 -edge XANES spectra. The local atomic structure similarity between recrystallized and as-synthesized samples has been proved by XANES. Differences in the experimental XANES spectra collected for a Ln-complexes with a different ligand ratio (dbm - ): (O-btd - ) have been observed and assigned with a higher abundancy of elongated Ln-N bonds with respect to Ln-O for the sample where Ln-ions coordinated by higher number of O-btd - ligands. In this work we also critically discussed XANES simulations based on monoelectronic approach as implemented in FDMNES code for L 3 -edge spectra calculated for Ln-complexes. Density of electronic state calculation has been performed in order to elucidate the origin of the XANES features. Since the product yield of as-synthesized Ln-complexes is significantly higher rather than after re-crystallization this work demonstrate a high potential of DFT-assisted XANES analysis for the structural investigation of as-synthesized complexes without long-range atomic ordering.
AB - Local atomic and electronic structure of Dy- and Yb-based dibenzoylmethanide complexes has been investigated by analysis of experimental and theoretical L 3 -edge XANES spectra. The local atomic structure similarity between recrystallized and as-synthesized samples has been proved by XANES. Differences in the experimental XANES spectra collected for a Ln-complexes with a different ligand ratio (dbm - ): (O-btd - ) have been observed and assigned with a higher abundancy of elongated Ln-N bonds with respect to Ln-O for the sample where Ln-ions coordinated by higher number of O-btd - ligands. In this work we also critically discussed XANES simulations based on monoelectronic approach as implemented in FDMNES code for L 3 -edge spectra calculated for Ln-complexes. Density of electronic state calculation has been performed in order to elucidate the origin of the XANES features. Since the product yield of as-synthesized Ln-complexes is significantly higher rather than after re-crystallization this work demonstrate a high potential of DFT-assisted XANES analysis for the structural investigation of as-synthesized complexes without long-range atomic ordering.
KW - DOS analysis
KW - Electronic structure
KW - Local atomic structure
KW - Polynuclear lanthanide complexes
KW - XANES
KW - LIGANDS
UR - http://www.scopus.com/inward/record.url?scp=85064158132&partnerID=8YFLogxK
U2 - 10.1016/j.molstruc.2019.03.073
DO - 10.1016/j.molstruc.2019.03.073
M3 - Article
AN - SCOPUS:85064158132
VL - 1188
SP - 205
EP - 213
JO - Journal of Molecular Structure
JF - Journal of Molecular Structure
SN - 0022-2860
ER -
ID: 19355285