ISSN print edition: 0366-6352
ISSN electronic edition: 1336-9075
Registr. No.: MK SR 9/7
Dispersion interactions in oligomerization of metal diketonates: a DFT evaluation
Andrey G. Starikov, Dmitrii G. Ivanov, Alyona A. Starikova, and Vladimir I. Minkin
Institute of Physical and Organic Chemistry at Southern Federal University, Rostov-on-Don, Russian Federation
Abstract: The structures of the oligomers of Co(II), Ni(II), Cu(II) and Zn(II) β-diketonates and their stability with respect to dissociation into the monomeric components were studied with the use of density functional theory [DFT B3LYP/6-311++G(d,p)] method taking additionally into account corrections for dispersion interactions in CAM and D3BJ approximations. The calculated geometries of the oligomers well match those experimentally determined, but stabilization energies obtained at the B3LYP-CAM and B3LYP-D3BJ approximations are significantly overestimated.
Keywords: Transition metals diketonates ; Oligomerization ; Dispersion interactions ; DFT calculations
Full paper is available at www.springerlink.com.
Chemical Papers 72 (4) 829–839 (2018)