AN INVESTIGATION OF SPIN-ORBIT COUPLING OF [Eu(NO3)3 (2 pb)2]∙CH3COCH3 COMPLEX

Year 2020, Volume: 21 Issue: 3, 366 - 373, 30.09.2020

Murat Ayhan Mustafa Tanrıverdi Serdar Altın Ali Bayri

https://doi.org/10.18038/estubtda.751958

Abstract

In this study, Eu metal investigated from lanthanides. Eu(NO3)3(2pb)2]CH3COCH3 (Eu(III)Nitrate -2-(2-pyridyl)benzimidazole.Acetone) complex was structurally optimized by using the Gaussian program. Geometric structure, molecular geometry, optimized geometric parameters, bond length, and bond angle of the complex were calculated using the SDD basis set of (DFT/B3LYP). HOMO, LUMO, and Energy differences were calculated using the DFT method. The spin-orbit coupling parameter of the complex was theoretically calculated. Magnetic susceptibility analysis was performed using this value

Keywords

Eu Complex, HOMO-LUMO, DFT, Spin Orbit Coupling

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