caa a22 4500 463239687 CHVBK 20180405153309.0 cr unu---uuuuu 170326e20070501xx s 000 0 eng 10.1007/s10947-007-0063-3 doi (NATIONALLICENCE)springer-10.1007/s10947-007-0063-3 Intramolecular rearrangements of β-diketonates of metals. A non-emprical study of the structure of Y(MDA)3 and La(MDA)3 complexes [Elektronische Daten] [V. Sliznev, S. Lapshina] The structure of tris-complexes of yttrium and lanthanum with malonic dialdehyde (MDA = C3O2H3) is studied by a non-empirical Hartree-Fock method and also with taking into account the electron correlation by the second order Möller-Plesset perturbation theory using the effective pseudo-potentials to describe the atomic cores and two-exponent valence basis sets supplemented with polarization functions. Three most probable geometrical configurations of the D 3, D 3h , and C 2 nuclei symmetry are considered for each molecule. The D 3 structure corresponds to the minimum on the potential energy surface. The D 3h and C 2v configurations correspond to the transition states on the path of two most energetically favorable intramolecular rearrangements. Using the results of our previous calculations for the Sc(MDA)3 molecule, regularities in the change in molecular parameter values of the series Sc(MDA)3→Y(MDA)3→La(MDA)3 are analyzed. The theoretical and experimental structural and spectral data available in the literature are compared. Springer Science+Business Media, Inc., 2007 quantum chemistry nationallicence non-empirical calculations nationallicence geometrical structure nationallicence vibrational spectra nationallicence intramolecular rearrangements nationallicence β-diketonates nationallicence transition metals nationallicence Sliznev V. Ivanovo State of Chemistry and Technology University, Russia aut Lapshina S. Ivanovo State of Chemistry and Technology University, Russia aut Journal of Structural Chemistry Springer US 48/3(2007-05-01), 417-426 0022-4766 48:3<417 2007 48 10947 https://doi.org/10.1007/s10947-007-0063-3 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/s10947-007-0063-3 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Sliznev V. Ivanovo State of Chemistry and Technology University, Russia aut NATIONALLICENCE 700 1- Lapshina S. Ivanovo State of Chemistry and Technology University, Russia aut NATIONALLICENCE 773 0- Journal of Structural Chemistry Springer US 48/3(2007-05-01), 417-426 0022-4766 48:3<417 2007 48 10947 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer