TAILIEUCHUNG - A fluorescent chemodosimeter based on rhodamine derivative for detection of Hg(II) ions studied by using the density functional theory
The synthesis, characteristics and applications of the rhodamine derivative-based fluorescent chemodosimeter RT for detection of mercury ions have been studied at the B3LYP/LanL2DZ level of theory. The calculated results confirmed the presence of spirolactam ring in RT molecule. The Hg(II) ions reacted with RT to form RG, accompanied by the formation of guanidine ring and the spirolactam ring-opening in RG, turning on the fluorescence of RG. These results were in a good agreement with experimental investigations. | Vietnam Journal of Chemistry, International Edition, 55(2): 139-147, 2017 DOI: A fluorescent chemodosimeter based on rhodamine derivative for detection of Hg(II) ions studied by using the density functional theory Phan Tu Quy1,2, Nguyen Khoa Hien3, Truong Quy Tung4, Duong Tuan Quang5* 1 Department of Chemistry - Hue University of Sciences - Hue University, Hue City, 84-54, Vietnam 2 Tay Nguyen University, Buon Ma Thuot City, 84-50, Vietnam 3 Mientrung Institute for Scientific Research - Vietnam Academy of Science and Technology, Hue City, 84-54, Vietnam 4 Hue University, Hue City, 84-54, Vietnam 5 Department of Chemistry - Hue University of Education - Hue University, Hue City, 84-54, Vietnam Received 7 November 2016; Accepted for publication 11 April 2017 Abstract The synthesis, characteristics and applications of the rhodamine derivative-based fluorescent chemodosimeter RT for detection of mercury ions have been studied at the B3LYP/LanL2DZ level of theory. The calculated results confirmed the presence of spirolactam ring in RT molecule. The Hg(II) ions reacted with RT to form RG, accompanied by the formation of guanidine ring and the spirolactam ring-opening in RG, turning on the fluorescence of RG. These results were in a good agreement with experimental investigations. It indicated that the quantum chemical calculations could be used well for the design, synthesis of the fluorescent chemodosimeter. Keywords. Fluorescence, chemodosimeter, rhodamine, mercury, DTF, TD-DFT. 1. INTRODUCTION The fluorescent sensors (chemodosimeter and chemosensor) are molecular sensors based on the transforms of fluorescence signal resulting in the interaction of the analytes with sensors. The first chemodosimeter based on spirolactam ring-opening process of rhodamine B derivative for the detection of Cu(II) ions was reported by Czarnik (1992) [1]. The publications of new fluorescent sensors have rapidly increased since 2005. Nowadays, .
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