Solvent effects on Stokes shifts, and NLO response of thieno[3,4-b]pyrazine: A comprehensive QM/MM investigation

Manzoni, Vinícius; Gester, Rogerio; Cunha, Antônio R. da; Andrade-Filho, Tarciso; Gester, Rodrigo

doi:10.1016/j.molliq.2021.115996

Cited by 21 publications

(3 citation statements)

References 65 publications

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“…Compared with MMA monomer with true0 α false¯ = 9.007 × 10 − 24 and 8.991×10 −24 esu for cis - and trans -MMA [4], respectively, we find that styrene monomer offers greater polarizability than MMA. However, owing to their low false normalα ¯ values, both styrene and MMA can be used to improve materials such as optical fibres [93].…”

Section: Resultsmentioning

confidence: 99%

“…Comparing this value obtained by the TD-B3LYP method with that of cis -MMA, it appears that the stability of styrene is three times greater than that of MMA, and that the value of the (Δ λ ) depends on the functional used. The low Stokes shift values of styrene monomer limit its use as a potential material for the manufacture of solar cell devices [93].…”

Section: Resultsmentioning

confidence: 99%

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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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Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

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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“…The results showed that with the increase of solvent polarity from THF < DMK < EtOH < DMF, the fluorescence emission spectrum of PTF and PTA was red shifted, as shown in Figure 8a,b. According to literature reports [30, 31], in the probe's dilute solution, due to the relaxation effect caused by the hydrogen bonding between the polar solvent molecules and the excited state molecules, the non‐radiative transition of the excited electrons is caused, and the fluorescence emission wavelength emits a red shift to a certain extent. As shown in Figure 8b, due to hydrogen bonding, the emission spectrum of PTA in ethanol has the largest red shift.…”

Section: Resultsmentioning

confidence: 99%

Synthesis and application of hypochlorite mediated acylhydrazone fluorescence probes

Zhang,

Li,

Wang

et al. 2023

Luminescence

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Hypochlorous acid (HClO/ClO−) is one of the important reactive oxygen species (ROS). It acts as a second signaling molecule within and between cells and is an indispensable active molecule in living organisms to regulate physiological and pathological processes. In this article, two fluorescent probes (PTF and PTA) for highly selective fluorescent recognition of ClO− were successfully synthesized based on the ICT mechanism by condensing phenothiazines with two hydrazides via the hydrazide structure (). PTF can identify different concentrations of ClO− in two steps. Due to its ClO− two site recognition, the probe exhibited good selectivity (specific recognition of ClO− over a wide concentration range), a fast time response (rapid recognition in seconds), a sufficiently low detection limit (3.6 and 11.0 nM), and large Stokes shifts (180 and 145 nm). Furthermore, the recognition of ClO− by contrasting probes with different substituents exhibited different fluorescence changes of ratiometric type and turn‐off. PTF successfully achieves the detection of exogenous and endogenous ClO− in aqueous solution and living cells.

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A DFT analysis of electronic, reactivity, and NLO responses of a reactive orange dye: the role of Hartree-Fock exchange corrections

et al. 2022

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An experimental and theoretical study based on DFT/TD-DFT approximations is presented to understand the nature of electronic excitations, reactivity, and NLO properties of reactive orange 16 dye (RO16), an azo chromophore widely used in textile and pharmacological industries. The results show that the solvent has a considerable influence on the electronic properties of the material. According to experimental results, the absorption spectrum is noticed by four intense transitions, which have been identified as π → π * states using TD-DFT calculations. However, the TD-DFT

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Solvent effects on Stokes shifts, and NLO response of thieno[3,4-b]pyrazine: A comprehensive QM/MM investigation

Cited by 21 publications

References 65 publications

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

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

Synthesis and application of hypochlorite mediated acylhydrazone fluorescence probes

A DFT analysis of electronic, reactivity, and NLO responses of a reactive orange dye: the role of Hartree-Fock exchange corrections

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