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

✍ Scribed by Michalik, Sławomir; Małecki, Jan G.; Młynarczyk, Natalia

• Book ID: 121744355
• Publisher: Versita
• Year: 2014
• Tongue: English
• Weight: 343 KB
• Volume: 68
• Category: Article
• ISSN: 0366-6352
• DOI: 10.2478/s11696-013-0493-7

✦ Synopsis

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.