A Benzothiazolium-derived Colorimetric and Fluorescent Chemosensor for Detection of Hg²⁺Ions

Abstract

A benzothiazolium-derived colorimetric and fluorescent chemosensor (L) for detection of mercury ions has been prepared. The detection limits of the colorimetric and fluorescent method for mercury ions are 15.3 and 11.8 ppb, respectively, much lower than the reported chemosensors based on similar derivatives of benzothiazolium. The optimized molecular structures, absorption and fluorescence characteristics of the chemosensor and its complex with mercury ions were carried out using the calculations at the B3LYP/LanL2DZ level of theory, combination with Atoms in Molecules and Natural Bond Orbitals analyses.

An investigation of the excitation and emission properties of fluorescence compounds using DFT and TD-DFT methods

“…The density functional theory (DFT) was used for the calculations of the optimization geometries and single point energies of the compounds at the S0 ground state (GS). Meanwhile, the optimization geometries and single point energies of the compounds at the singlet excited states (EES), such as S1, S2, were carried out by using the time-dependent density functional theory [3,12,13]. The time-dependent density functional theory was also used to investigate the excitation and emission properties based on the optimized geometries of GS and EES.…”

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

“…Therefore, it can be rmly affirmed that photoinduced electron transfer (PET) does not occur in BDC, and the abovementioned transition leads to a green emission at 536 nm, as observed via empirical investigations. 71,72 The formation of the BDC-Cu 2+ complex leads to a signicant decrease in the energy gap between the ground state and the excited states of BDC. As a result, the energy gap between the excited state and the D 0 state reaches 2.88 eV (430.7 nm) only when the D 10 excited state is attained.…”

Hg2+-Promoted Spirolactam Hydrolysis Reaction: A Design Strategy for the Highly Selective Sensing of Hg2+ over other Metal Ions in Aqueous Media

“…Organic mercury is formed mainly from the methylation process of inorganic mercury by microorganisms in soil and water [3,4]. At low concentration levels, mercury can cause negative impacts on humans, the environment, animals, and plants [5,6,7]. Because of poisoning by inorganic mercury, humans can suffer from diseases such as digestive system disorders, membranous glomerulonephritis, nephrotic syndrome, spontaneous abortion, and congenital malformation.…”