Using calculations of the electronically excited states for investigation of fluorescent sensors: A review

Abstract

In this review, the calculations of the electronically excited states were introduced as the recent outstanding applications of quantum chemical calculations for developing the fluorescent sensors. The applications of the ground state and excited state optimized geometry-based calculations for the absorption and fluorescence properties have been introduced along with their advantages and limitations.

Quantum Chemical Characterization and Design of Quantum Dots for Sensing Applications

“…Furthermore, they allow the nature of the sensing mechanism to be probed and have the potential to guide the design of QDs for specific sensing applications. In recent years, there has been a number of studies that have used density functional theory (DFT) and time-dependent density functional theory (TDDFT) to study the properties of fluorescent biosensors − including QD-based systems. − It is common to interpret the photophysical behavior of the fluorophores in terms of the molecular orbital diagram based upon the Kohn–Sham orbitals and energies. − A more accurate approach is to calculate the excited states explicitly through TDDFT or higher-level wavefunction-based calculations, which can also provide greater insights into the sensing mechanisms of the fluorescent probes. − Examples of studies of QDs include hydrogenated silicon quantum dots of varying sizes, boronizated and oxidated graphene QDs, and graphene QDs functionalized with various oxygen-containing functional groups . Calculation of emission spectra has been reported for functionalized graphene quantum dots, acetate-functionalized CdSe, or halogen atom-passivated silicon nanocrystals .…”

Styrene monomer as potential material for design of new optoelectronic and nonlinear optical polymers: density functional theory study

“…The time a fluorescent molecule remains in an excited state in the absence of a non-radiative transition is called its radiative lifetime [58]. It is defined (in arbitrary units) as follows [58,89,107]:…”

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

“…3,4 The mechanism of action of these sensors is based on the changes in the fluorescence signal before and after interacting with the analytes. 5 Therefore, studying the fluorescence properties of compounds is important and indispensable.…”

“…24 There are quite a few publications about using the TD-DFT method to study the fluorescence properties and fluorescence spectra of compounds. 1,2,5,[12][13][14] However, there are still very few publications evaluating the accuracy of the TD-DFT method in studying fluorescence properties and predicting fluorescence spectra. 27 This scarcity may be attributed to the fact that excited state-based calculations in fluorescence studies require more time, effort, and computational power compared to ground state-based calculations in absorption studies.…”