کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5399005 | 1392672 | 2016 | 31 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
On the calculation and interpretation of covalency in the intensity parameters of 4f-4f transitions in Eu3+ complexes based on the chemical bond overlap polarizability
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موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
The concepts of chemical bond overlap polarizability (αOP) and of specific ionic valence (Ï
) were used to characterize the Eu3+-ligating atom bonds in complexes. The underlying chemical bond properties, namely, bond distance, overlap integral, force constant, and the energy excitation, were successfully calculated for the Eu3+-ligating atom diatomic-like species under the influence of the molecular environment. The quantities αOP and Ï
were used to reshape and reinterpret the expressions of the forced electric dipole (FED) and the dynamic coupling (DC) mechanisms responsible for the intensity parameters of 4f-4f transitions. These parameters were calculated with this new approach for a series of Eu3+ complexes: [EuL3Lâ²] with L=AIND, BIND, TTA, BTFA, FOD, ABSe, ABSeCl, DPM and Lâ²=(H2O)2, NO3, DPbpy, DBSO, TPPO, Phen, for which the experimental intensity parameters and some E00 (=5D0â7F0) energies are available. Comparisons between the theoretical and experimental results suggest that this new methodology is reliable and an important step toward an approach to calculate the 4f-4f intensities free of adjustable parameters, which has been accomplished for complexes without aquo ligand.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Luminescence - Volume 170, Part 2, February 2016, Pages 420-430
Journal: Journal of Luminescence - Volume 170, Part 2, February 2016, Pages 420-430
نویسندگان
Renaldo T. Jr., Albano N. Carneiro Neto, Ricardo L. Longo, Oscar L. Malta,