Prediction of stability constants of Cu2+ complexes with organic fluorescent ligands using thermodynamic cycle in combination with DFT theory and SMD solvent model


stability constant
thermodynamic cycle

How to Cite

Bay MV, Hien NK, Thanh HK, Nam PC, Quang DT. Prediction of stability constants of Cu2+ complexes with organic fluorescent ligands using thermodynamic cycle in combination with DFT theory and SMD solvent model. HueUni-JNS [Internet]. 2020Nov.24 [cited 2021Mar.9];129(1D):15-23. Available from:


Accurately predicting the stability constant ( ) of the Cu2+ complex with organic fluorescent ligands provides an important basis to design molecular fluorescent sensors for selective detection of Cu2+. With appropriate reference complexes, the calculated stability constants are in good agreement with experimental values. The  values of the predicted stability constants of Cu2+ complexes with Calcein blue (H3Cb) and FluoZin-1 (H2Fz) are 13.33 (exp. 14.27) and 6.59 (exp. 6.01), respectively. More importantly, the results could be applied to the investigation of complexes.


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