ISSN print edition: 0366-6352 ISSN electronic edition: 1336-9075 Registr. No.: MK SR 9/7 Published monthly

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

E-mail: smich1@wp.pl

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.

DOI: 10.2478/s11696-013-0493-7

Chemical Papers 68 (5) 689–696 (2014)