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

Bay, Mai Van; Hien, Nguyen Khoa; Quy, Phan Tu; Nam, Pham Cam; Van, Dang Ung; Quang, Duong Tuan

doi:10.1002/vjch.201900089

Cited by 9 publications

(6 citation statements)

References 56 publications

(75 reference statements)

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“…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 .…”

Section: Introductionmentioning

confidence: 99%

Quantum Chemical Characterization and Design of Quantum Dots for Sensing Applications

Foerster

Besley

2022

J. Phys. Chem. A

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The ability to tune the optoelectronic properties of quantum dots (QDs) makes them ideally suited for the use as fluorescence sensing probes. The vast structural diversity in terms of the composition and size of QDs can make designing a QD for a specific sensing application a challenging process. Quantum chemical calculations have the potential to aid this process through the characterization of the properties of QDs, leading to their in silico design. This is explored in the context of QDs for the fluorescence sensing of dopamine based upon density functional theory and time-dependent density functional theory (TDDFT) calculations. The excited states of hydrogenated carbon, silicon, and germanium QDs are characterized through TDDFT calculations. Analysis of the molecular orbital diagrams for the isolated molecules and calculations of the excited states of the dopamine-functionalized quantum dots establish the possibility of a photoinduced electron-transfer process by determining the relative energies of the electronic states formed from a local excitation on the QD and the lowest QD → dopamine electron-transfer state. The results suggest that the Si 165 H 100 and Ge 84 H 64 QDs have the potential to act as fluorescent markers that could distinguish between the oxidized and reduced forms of dopamine, where the fluorescence would be quenched for the oxidized form. The work contributes to a better understanding of the optical and electronic behavior of QD-based sensors and illustrates how quantum chemical calculations can be used to inform the design of QDs for specific fluorescent sensing applications.

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Section: Introductionmentioning

confidence: 99%

Quantum Chemical Characterization and Design of Quantum Dots for Sensing Applications

Foerster

Besley

2022

J. Phys. Chem. A

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“…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]:…”

Section: Ultraviolet-visible Spectroscopy Emission Spectra Analysismentioning

confidence: 99%

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

Noudem,

Fouejio,

Mveme

et al. 2024

R. Soc. Open Sci.

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Using density functional theory, we have studied the intrinsic properties of styrene. First, we determine the optimized structures, structural parameters and thermodynamic properties to make our simulations more realistic to experimental results and check the stability. Second, we investigate optoelectronic, electronic and global descriptors, transport properties of holes and electrons, natural bond orbital analysis, absorption and fluorescence properties. Finally, we study nonlinear optical (NLO) properties: first- and second-order hyperpolarizability, second and third-order optical susceptibilities, hyper-Rayleigh scattering hyperpolarizability, electro-optical Pockel effect, direct current Kerr effects and quadratic refractive index. The bandgap energy E g = 5.146 eV and dielectric constant ε r = 3.062 show that styrene is a good insulator with an average electric field value of 4.43 × 10 8 Vm −1 . Thermodynamic findings show that our molecule is thermodynamically and chemically stable. Electron and hole reorganization energies of 0.393 and 0.295 eV, respectively, show that styrene is more favourable to hole transport than electron transport. Styrene is transparent with linear refractive index n = 1.750 and quadratic n 2 = 1.748 × 10 −20 m 2 W −1 . At the NLO, styrene has a non-zero value of β H R S , which confirms the existence of first-order NLO activity. Globally the study shows that the styrene monomer is suitable for the architecture design of new polymer materials for NLO applications and optoelectronic by functionalization.

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“…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.…”

Section: Introductionmentioning

confidence: 99%

“…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.…”

Section: Introductionmentioning

confidence: 99%

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

Hien,

Bay,

et al. 2024

New J. Chem.

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

Cited by 9 publications

References 56 publications

Quantum Chemical Characterization and Design of Quantum Dots for Sensing Applications

Quantum Chemical Characterization and Design of Quantum Dots for Sensing Applications

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

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

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