FG Physikalisch-Organische Chemie

4 Items

Recent Submissions
Revisiting the Intriguing Electronic Features of the BeOBeC Carbyne and Some Isomers: A Quantum‐Chemical Assessment

Li, Jilai ; Geng, Caiyun ; Weiske, Thomas ; Zhou, Mingfei ; Li, Jun ; Schwarz, Helmut (2020-07-28)

Extensive high‐level quantum‐chemical calculations reveal that the rod‐shaped molecule BeOBeC, which was recently generated in matrix experiments, exists in two nearly isoenergetic states, the 5Σ quintet (56) and the 3Σ triplet (36). Their IR features are hardly distinguishable at finite temperature. The major difference concerns the mode of spin coupling between the terminal beryllium and carb...

A Reaction‐Induced Localization of Spin Density Enables Thermal C−H Bond Activation of Methane by Pristine FeC4+

Geng, Caiyun ; Li, Jilai ; Weiske, Thomas ; Schwarz, Helmut (2019-08-13)

The reactivity of the cationic metal‐carbon cluster FeC4+ towards methane has been studied experimentally using Fourier‐transform ion cyclotron resonance mass spectrometry and computationally by high‐level quantum chemical calculations. At room temperature, FeC4H+ is formed as the main ionic product, and the experimental findings are substantiated by labeling experiments. According to extensive...

Direct Identification of Acetaldehyde Formation and Characterization of the Active Site in the [VPO4].+/C2H4 Couple by Gas‐Phase Vibrational Spectroscopy

Li, Ya-Ke ; Debnath, Sreekanta ; Schlangen, Maria ; Schöllkopf, Wieland ; Asmis, Knut R. ; Schwarz, Helmut (2019-11-08)

The gas‐phase reaction of the heteronuclear oxide cluster [VPO4].+ with C2H4 is studied under multiple collision conditions at 150 K using cryogenic ion‐trap vibrational spectroscopy combined with electronic structure calculations. The exclusive formation of acetaldehyde is directly identified spectroscopically and discussed in the context of the underlying reaction mechanism. In line with comp...

Mechanistic aspects of the gas-phase coupling of thioanisole and chlorobenzene to dibenzothiophene catalyzed by atomic Ho+

Zhou, Shaodong ; Schlangen, Maria ; Schwarz, Helmut (2015)

Mechanistic aspects of the novel gas-phase generation of dibenzothiophene via coupling of thioanisole and chlorobenzene, employing atomic Ho+ as a catalyst, have been investigated using Fourier-transform ion cyclotron resonance mass spectrometry in conjunction with density functional theory (DFT) calculations.