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

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

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 wi...

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Bibliographic Details
Main Authors: Mai Van Bay, Nguyen Khoa Hien, Hoang Kim Thanh, Pham Cam Nam, Duong Tuan Quang
Format: Article
Language:English
Published: HUJOS 2020-11-01
Series:Tạp chí Khoa học Đại học Huế: Khoa học Tự nhiên
Subjects:
fluorescent
stability constant
complex
thermodynamic cycle
dft
Online Access:http://jos.hueuni.edu.vn/index.php/HUJOS-NS/article/view/5947
Description
Summary: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.
ISSN:1859-1388
2615-9678

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