Molecular structure of trisdipivaloylmethanatolutetiumiii studied by gas electron diffraction and ab initioand DFT calculations

Autor: Belova, Natalya V., Girichev, Georgiy V., Hinchley, Sarah L., Kuzmina, Natalya P., Rankin, David W. H., Zaitzeva, Irina G.
Zdroj: Dalton Transactions; 2004, Vol. 2004 Issue: 11 p1715-1718, 4p
Abstrakt: Combined gas electron diffractionmass spectrometry GEDMS was used to determine the molecular structure of trisdipivaloylmethanatolutetiumiii, Ludpm3dpm 2,2,6,6-tetramethyl-heptane-3,5-dionato. Up to about 520–570 K the vapour consisted only of molecules Ludpm3. The experimental data recorded at 4085 K indicate that the molecules have D3symmetry. The bond distances rh1 in the chelate ring are Lu–O 2.1976 , C–O 1.2704 and C–C 1.3906 . Theoretical computations at the HF and DFT levels with basis sets up to 6-311G afford structures similar to those found experimentally, with a distorted LuO6antiprism.
Databáze: Supplemental Index