Prediction of stability constants of Cu2+ complexes with organic fluorescent ligands using thermodynamic cycle in combination with DFT theory and SMD solvent model
Vol. 129 No. 1D (2020), Original Article
Vol. 129 No. 1D (2020)

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

Original Article
https://doi.org/10.26459/hueunijns.v129i1D.5947
Published 2020-11-24
Mai Van Bay
The University of Danang-University of Science and Education, 459 Ton Duc Thang St., Danang, Vietnam
https://orcid.org/0000-0003-1201-2538
Nguyen Khoa Hien
Mientrung Institute for Scientific Research, VAST, 321 Huynh Thuc Khang St. Hue City, Vietnam
https://orcid.org/0000-0001-8155-300X
Hoang Kim Thanh
Danang University of Medical Technology and Pharmacy, 99 Hung Vuong St., Da Nang, Vietnam
Pham Cam Nam
The University of DanangUniversity of Science and Technology, 54 Nguyen Luong Bang St., Danang, Vietnam
https://orcid.org/0000-0002-7257-544X
Duong Tuan Quang
University of Education, Hue University, 34 Le Loi St., Hue, Vietnam
https://orcid.org/0000-0002-4926-0271
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Keywords

Fluorescent
stability constant
complex
thermodynamic cycle
DFT

How to Cite

1.
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 2024Nov.23];129(1D):15-23. Available from: http://222.255.146.83/index.php/hujos-ns/article/view/5947
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Abstract

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.

https://doi.org/10.26459/hueunijns.v129i1D.5947
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