Computational study of pH‐responsive di‐lanthanide complexes |
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| Authors: | Joseph Senan O'Brien Matthew J Allen Gerardo Andrés Cisneros |
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| Affiliation: | Department of Chemistry, Wayne State University, Detroit, Michigan |
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| Abstract: | Lanthanide complexes have found extensive use as luminescent probes for biological and medical investigations. Recently, a di‐europium complex that exhibits pH‐dependent luminescence‐decay was reported, and the ligand in that complex includes a large number of ionizable sites. To better understand the pH‐dependence of luminescence‐decay of this complex, the pK a's of all tautomers of the di‐Lu3+ version of this complex were calculated computationally. The calculated Boltzmann‐averaged pK a's of the complex are 5.85, ?0.21, and ?1.47 for the di‐Lu3+ complex in its first, second, and third protonation states, respectively. These pK a values across protonation states indicate that changes in luminescence‐decay rate at physiologically relevant pH may be related to first protonation event of the complex exclusively. |
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| Keywords: | DFT di‐lanthanide complexes pKa calculation |
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