Abstract
In this work, theoretical tools were used to study spectroscopic properties of the conjugate microcystin-LR-europium cryptate. The Sparkle/AM1 model was applied to predict the geometry of the system and the INDO/S-CIS model was used to calculate the excited state energies. Based on the Judd-Ofelt theory, the intensity parameters were predicted and a theoretical model based on the theory of the 4f-4f transitions was applied to calculate energy transfer and backtransfer rates, radiative and non-radiative decay rates, quantum efficiency and quantum yield. A detailed study of the luminescent properties of the conjugate Microcystin-LR-europium cryptate was carried out. The results show that the theoretical quantum yield of luminescence of 23% is in good agreement with the experimental value published. This fact suggests that this theoretical protocol can be used to design new systems in order to improve their luminescence properties. The results suggest that this luminescent system may be a good conjugate for using in assay ELISA for detection by luminescence of the Microcystin-LR in water.
Highlights
IntroductionThe research involving luminescent lanthanide systems has grown since the late 80.1 The search of luminescent lanthanide complexes has been substituted by the study of interesting systems known as metal-organic frameworks (MOF).[2,3,4] the interest in lanthanide cryptates still remains.[5,6,7] This fact can be explained by the possibility
The research involving luminescent lanthanide systems has grown since the late 80.1 The search of luminescent lanthanide complexes has been substituted by the study of interesting systems known as metal-organic frameworks (MOF).[2,3,4] the interest in lanthanide cryptates still remains.[5,6,7] This fact can be explained by the possibilityThis kind of ligand can encapsulate the lanthanide ion preventing the coordination of molecules having CH, NH or OH bonds This avoids the quenching of the luminescence due nonradiative deactivation via the C–H, N–H or O–H vibrations.[9]
In the analysis of the results calculated for the conjugate microcystin-LR-europium cryptate, the small values of the Ω2 and Ω4 parameters suggest the occurrence of a chemical environment weakly polarizable and rigid surrounding the europium trivalent ion
Summary
The research involving luminescent lanthanide systems has grown since the late 80.1 The search of luminescent lanthanide complexes has been substituted by the study of interesting systems known as metal-organic frameworks (MOF).[2,3,4] the interest in lanthanide cryptates still remains.[5,6,7] This fact can be explained by the possibility This kind of ligand can encapsulate the lanthanide ion preventing the coordination of molecules having CH, NH or OH bonds This avoids the quenching of the luminescence due nonradiative deactivation via the C–H, N–H or O–H vibrations.[9] Figure 1 shows an example of cryptate ligand. For example, it is possible insert a sphere with a radius of 2.3 Å
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