ISSN print edition: 0366-6352
ISSN electronic edition: 1336-9075
Registr. No.: MK SR 9/7
Synthesis of [Re2Cl4(O)2(µ-O)(3,5-lut)4] and investigation of its structure via X-ray and spectroscopic measurements and DFT calculations
Sławomir Michalik, Jan G. Małecki, and Natalia Młynarczyk
Department of Chemistry of Materials and Technology, University of Silesia, 9th Szkolna St., 40-006, Katowice, Poland
Abstract: A combined experimental and computational study of the dinuclear rhenium(V) complex containing (ReO)2(µ-O) core is presented in this article. The solid-state [Re2Cl4(O)2(µ-O)(3,5-lut)4] (3,5-lut = 3,5-dimethylpyridine) complex was characterised structurally (by single crystal X-ray diffraction) and spectroscopically (by IR, NMR, UV-VIS). The electronic structure was examined using the density functional theory (DFT) method. The spin-allowed electronic transitions were calculated using the time-dependent DFT method, and the UV-VIS spectrum was discussed.
Keywords: oxorhenium(V) complexes – X-ray structure – DFT calculations – natural bond orbital analysis
Full paper is available at www.springerlink.com.
Chemical Papers 68 (5) 689–696 (2014)
Monday, November 28, 2022