A coumarin derivative-Cu²⁺ complex-based fluorescent chemosensor for detection of biothiols

Abstract

This study opens a new research direction towards the utilization of complexes between metal ions and fluorescent ligands for the detection of biothiols based on the theoretical calculations of stability constants.

Conjugated structures based on quinazolinones and their application in fluorescent labeling

“…Compounds 1a (7-(diethylamino)-2-oxo-2 H -chromene-3-carbaldehyde) and 1b ((3-(7-(diethylamino)-2-oxo-2 H -chromen-3-yl)acrylaldehyde) were synthesized according to the reported literature. 15,16…”

“…Among them, compounds 1a and 1b were prepared using the existing method. 15,16 Their structures were characterized by 1 H NMR, 13 C NMR and HRMS analyses (Fig. S10-S20 †).…”

“…Compounds 1a (7-(diethylamino)-2-oxo-2H-chromene-3-carbaldehyde) and 1b ((3-(7-(diethylamino)-2-oxo-2H-chromen-3-yl)acrylaldehyde) were synthesized according to the reported literature. 15,16 Melting points were determined on an X-4 microscope electron thermal apparatus (Taike, China). Infrared (IR) spectra were recorded on a Bruker VERTEX 70 IR spectrometer using solid samples dispersed in KBr pellets.…”

Evaluation of using the time-dependent density functional theory in studying the fluorescence properties of coumarin derivatives

“…[6][7][8][9][10][11] Among these, TD-DFT has been widely used for calculating the electron excited states of compounds and the absorption and fluorescence properties. 1,2,[12][13][14] This is because TD-DFT contains many functionals that are continually modified or added to improve the accuracy of the method or reduce the computing power required. 15 Therefore, TD-DFT is widely used for calculating the electron excited states of large molecules and provides quite accurate results with an acceptable cost of time.…”

TD‐DFT benchmark for UV‐Vis spectra of coumarin derivatives

“…[2] In particular, many applications are based on the outstanding optical properties of coumarin derivatives such as dyes, color indicators, sunscreens, organic light-emitting diodes, fluorescent markers, and fluorescence sensors [3][4][5][6] Therefore, the prediction of the optical properties of coumarin derivatives such as UV-Vis and fluorescence spectra is necessary in order to provide a scientific basis for the design and development of new materials from thesederivatives. [3,7,8] Based on methods of electronic structure theory for studying the electron excited states, theoretical calculations allow predicting quite accurately optical properties of molecules. Some recent publications show that the UV-Vis spectra of some large organic molecules are predictable with high accuracy and reasonable computing costs by using the timedependent density functional theory (TD-DFT) method.…”