caa a22 4500 463240332 CHVBK 20180405153311.0 cr unu---uuuuu 170326e20070901xx s 000 0 eng 10.1007/s10947-007-0122-9 doi (NATIONALLICENCE)springer-10.1007/s10947-007-0122-9 Investigation of the structure and energy of β-diketonates. XIV. Composition of overheated vapors and the molecular structure of monomeric yttrium tris -hexafluoroacetylacetonate Y(C5O2HF6)3 [Elektronische Daten] [G. Girichev, V. Rybkin, N. Tverdova, S. Shlykov, N. Kuz'mina, I. Zaitseva] Simultaneous electron diffraction and mass spectrometry along with a quantum chemical (DFT/B3LYP) calculation are applied to study the molecular structure of yttrium tris-hexafluoroacetylacetonate Y(hfa)3. The superheating of the vapor in a double two-temperature effusion cell shows that up to a temperature of ∼200°C ions containing from one to three metal atoms are formed, and the most intensive ion has the stoichiometry of (Y2L5)+ at a temperature below ∼120°C. The monomer starts to noticeably decompose at temperatures above 330°C.The electron diffraction patterns of monomers are obtained at T exp = 208(5)°C. According to the results of theoretical and experimental investigations, Y(hfa)3 molecule has D 3-symmetry. The rotation angle of triangular O-O-O faces with respect to their position in the regular prism is equal to 14.4(1)°C. The values of internuclear distances and valence angles (r h1-geometry) are: r(Y-O) = 2.259(6) Å, r(C-O) = 1.263(6) Å, r(C-Cr) = 1.413(4) Å, r(C-CF) = 1.531(4) Å, r(C-F) = 1.344(3) Å, O-Y-O = 75.2(2)°, O-C-CF = 113.8(2)°, C-CF-F = 112.4(2)°. The results of quantum chemical calculations are well consistent with the experimental data. Springer Science+Business Media, Inc., 2007 gas electron diffraction nationallicence density functional theory calculations nationallicence mass spectrometry nationallicence molecular structure nationallicence yttrium. tris -hexafluoroacetylacetonate nationallicence Girichev G. Ivanovo State Chemical Technological University, Russia aut Rybkin V. Ivanovo State Chemical Technological University, Russia aut Tverdova N. Ivanovo State Chemical Technological University, Russia aut Shlykov S. Ivanovo State Chemical Technological University, Russia aut Kuz'mina N. Department of Chemistry, M. V. Lomonosov Moscow State University, Russia aut Zaitseva I. Department of Chemistry, M. V. Lomonosov Moscow State University, Russia aut Journal of Structural Chemistry Springer US 48/5(2007-09-01), 811-820 0022-4766 48:5<811 2007 48 10947 https://doi.org/10.1007/s10947-007-0122-9 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/s10947-007-0122-9 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Girichev G. Ivanovo State Chemical Technological University, Russia aut NATIONALLICENCE 700 1- Rybkin V. Ivanovo State Chemical Technological University, Russia aut NATIONALLICENCE 700 1- Tverdova N. Ivanovo State Chemical Technological University, Russia aut NATIONALLICENCE 700 1- Shlykov S. Ivanovo State Chemical Technological University, Russia aut NATIONALLICENCE 700 1- Kuz'mina N. Department of Chemistry, M. V. Lomonosov Moscow State University, Russia aut NATIONALLICENCE 700 1- Zaitseva I. Department of Chemistry, M. V. Lomonosov Moscow State University, Russia aut NATIONALLICENCE 773 0- Journal of Structural Chemistry Springer US 48/5(2007-09-01), 811-820 0022-4766 48:5<811 2007 48 10947 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer