Sparkle model and intensity parameters of the Eu(3-amino-2-carboxypyridine-N-oxide)₃3H₂O complex

详细信息    查看全文

• 作者：da Costa Jr ; N.B. ; Freire ; R.O. ; dos Santos ; M.A.C ; Mesquita ; M.E.
• 关键词：3-Amino-2-carboxypyridine-N-oxide ; Sparkle model ; 4f&ndash ; 4f Intensities ; Eu(III) complex
• 刊名：Journal of Molecular Structure: THEOCHEM
• 出版年：2001
• 出版时间：July 9, 2001
• 年：2001
• 卷：545
• 期：1-3
• 页码：131-135
• 全文大小：144 K

文摘

The sparkle model for structural calculation of lanthanide complexes (SMLC) was applied to the Eu(3-aminopyridine-2-carboxylic acid N-oxide)₃H₂O, a new lanthanide complex recently synthesized. For the calculation of the electronic spectra of the complexes, the sparkle is replaced by a point charge with the ligands held in the positions as determined by the SMLC, and uses an INDO/S-CI model. A good agreement between theoretical and experimental UV absorption spectra of the complex has been obtained. This result increased our confidence in the predicted structure. The optimized spherical coordinates of the ligands were then used to perform theoretical predictions of the Judd–Ofelt intensity parameters (Ω_λ,λ=2and4), the ⁵D₀→⁷F₀/⁵D₀→⁷F₂ intensity ratio and the ⁵D₀→⁷F₁ transition splitting using the simple overlap model (SOM). The satisfactory results obtained in this system are an indication that both SMLC and SOM can lead to reliable prediction of complex structure and 4f–4f intensities.