Berlin 2024 – scientific programme

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MA: Fachverband Magnetismus

MA 46: Poster II

MA 46.76: Poster

Thursday, March 21, 2024, 15:00–18:00, Poster C

Computational Study of the Magnetic Properties of Simple Molecules Containing Boron-Boron Bonds — •Ljubica Dimova and Irina Petreska — Ss. Cyril and Methodius University in Skopje, Faculty of Natural Sciences and Mathematics, Institute of Physics, Skopje, Macedonia

Our results from the computational studies of the spin properties of some selected paramagnetic molecular species will be presented. Experimentally, the properties of the paramagnetic molecules are investigated by the electron paramagnetic resonance (EPR) spectroscopy, which is usually complemented by the density functional theory (DFT). DFT plays a significant role in prediction of the molecular magnetic properties, as well as in the rationalization of the experimentally observed EPR spectra. We start our DFT study with the diboron molecule, as a simple example, found in a triplet ground state, due to the two unpaired electrons. Further, we extend our analysis to more complex compounds, containing boron-boron bonds, aiming at investigation of the effects of the surrounding. In particular, we evaluate the g-tensor values, including the relativistic mass correction, diamagnetic correction, orbital Zeeman and spin-orbit coupling contributions. For this purpose, we employ the GIAO (Gauge-Independent Atomic Orbital) method to fully optimised structures at various levels of theory. The obtained results are analysed in detail and compared with the existing experimental data.

Keywords: paramagnetic molecules; DFT; boron-boron bonds; g-tensor