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Aufsatz
Optimal photoelectron circular dichroism of a model chiral system
(2024-06-03)
We optimize the internuclear geometry and electronic structure of a model chiral system to achieve a maximal photoelectron circular dichroism (PECD) in its one-photon ionization by circularly polarized light. The electronic structure calculations are performed by the single center method, while the optimization is done using quantum alchemy employing a Taylor series expansion. Thereby, the effect of bond lengths and uncompensated charge distributions on the chiral response of the model is investigated theoretically ...
Aufsatz
At the limits of bisphosphonio-substituted stannylenes
(2023-12-13)
Donor stabilization of Sn(II) and Pb(II) halides with 1,1’-ferrocenylene bridged bisphosphanes has been explored for Fe(C₅H₄P(C6H₅)₂)₂ (dppf), and Fe(C₅H₄PH(C₄H9))₂. These bisphosphanes are reacted with SnBr₂ and PbCl₂ with and without additional Lewis acid (AlCl₃) forming acyclic and cyclic donor adducts from which the latter represent bisphosphoniotetrylenes. Since dynamic exchange in solution is observed, characterization includes solution and solid-state NMR in addition to SC-XRD, amended by DFT calculations.
Aufsatz
Boundary Work Tactics and Their Effects on Information and Communication Technology Use After Hours and Recovery
(2023-10-16)
With an increasing use of work-related technologies after hours and mobile working, boundaries between work and personal life domains blur more and more, impairing recovery. Qualitative studies have shown that individuals use various boundary work tactics to actively manage their work–nonwork boundaries. However, it remains largely unknown how the use of such tactics contributes to recovery. This research differentiates types of availability-related boundary work tactics and organizes them according to their underlying ...