Fachgebiet Theoretische Chemie - Quantenchemie

2 Items

Recent Submissions
Relativistic effects on electronic structure and nuclear magnetic resonance shifts in heavy metal systems

Greif, Anja Helene (2017)

The role of relativistic effects on the electronic structure and ligand NMR chemical shifts in diamagnetic 5d transition-metal and uranium hydrides as well as organometallic uranium complexes is investigated. New NMR trends and spectral regions for these compounds are suggested based on fully and quasi-relativistic density functional theory calculations carefully calibrated on the experimentall...

Mechanism of the cooperative Si-H bond activation at Ru-S bonds

Stahl, Timo ; Hrobárik, Peter ; Königs, C. David F. ; Ohki, Yasuhiro ; Tatsumi, Kazuyuki ; Kemper, Sebastian ; Kaupp, Martin ; Klare, Hendrik F. T. ; Oestreich, Martin (2015)

The nature of the hydrosilane activation mediated by ruthenium(II) thiolate complexes of type [(R3P)-Ru(SDmp)](+)[BAr4F]- is elucidated by an in-depth experimental and theoretical study. The combination of various ruthenium(II) thiolate complexes and tertiary hydrosilanes under variation of the phosphine ligand and the substitution pattern at the silicon atom is investigated, providing detailed...