Luminescent ligand field theory

Most of the electronic spectroscopy in minerals can be interpreted by the well-known ligand field theory. The main luminescence centers in minerals are transition and rare-earth elements. The ground and excited levels in these cases are d and / orbitals, while d-d and d-f emission transitions are subjected to strong influence from nearest neighbors, so called ligands. The basic notion of... 

Applications of ligand field theory to many transition metal complexes have played an important role in the interpretation of visihle absorption spectra, magnetism, luminescence, and paramagnetic resonance spectra. 

The relevant optical transitions leading to absorption and emission can be understood within the concept of orbital theory. Here, luminescence of transition metal ions can be explained based on ligand field theory and Tanabe-Sugano diagrams... 

Prospecting Lighting Applications with Ligand Field Tools and Density Functional Theory A First-Principles Account of the 4f7-4f65d1 Luminescence of CsMgBr3 Eu2+... 

The determination of the electronic structure of lanthanide-doped materials and the prediction of the optical properties are not trivial tasks. The standard ligand field models lack predictive power and undergoes parametric uncertainty at low symmetry, while customary computation methods, such as DFT, cannot be used in a routine manner for ligand field on lanthanide accounts. The ligand field density functional theory (LFDFT) algorithm23-30 consists of a customized conduct of nonempirical DFT calculations, extracting reliable parameters that can be used in further numeric experiments, relevant for the prediction in luminescent materials science.31 These series of parameters, which have to be determined in order to analyze the problem of two-open-shell 4f and 5d electrons in lanthanide materials, are as follows. 

The use of these cations have been extended in the two photon absorption field. A carbazole (3-diketone ligand (HL = 4,4,4-trifluoro-l-(9-butylcarbazole-3-yl)-l,3-butanedione) has been used to prepare two novel luminescent six-coordinated metal complexes of Cd(ii), Zn(ii). The experimental results, supported by time-dependent density functional theory (TD-DFT) calculations, indicate that the complexation of the ligands with metal ion extends the electronic delocalization in the coordination compounds, leading to enhanced two-photon absorption." ... 

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