Combined Relativistic Ab Initio Multireference and Experimental Study of the Electronic Structure of Terbium Luminescent Compound.
Chun-Xiang WangYong LiZhi-Feng LiZhi-Jun LiuEdward F ValeevLyudmila V MoskalevaPublished in: The journal of physical chemistry. A (2019)
A new terbium (III) luminescent compound {[Tb2(PDC)2(ox)(H2O)4](H2O)2}n was synthesized by the self-assembly of Tb3+ ions with 3,5-pyridinedicarboxylate (PDC) and oxalate (ox) ligands and characterized by fluorescence spectroscopy and single-crystal X-ray diffraction. The density functional theory (DFT) and high-level correlated ab initio wave function methods with Spin-Orbit Coupling correction (CASSCF/SO and CAS-NEVPT2/SOC) were successfully applied to predict the absorption and emission spectra of this strongly correlated lanthanide system in excellent agreement with the experimental results.
Keyphrases
- density functional theory
- energy transfer
- quantum dots
- single molecule
- metal organic framework
- mycobacterium tuberculosis
- molecular dynamics
- solid state
- high resolution
- sensitive detection
- crispr cas
- electron microscopy
- genome editing
- low density lipoprotein
- room temperature
- dual energy
- aqueous solution
- electron transfer