Solvent influence on the electronic absorption spectra (EAS) of 1,6-diphenyl-1,3,5-hexatriene (DPH)

Hurjui, Ion; Ivan, L. M.; Dorohoi, Dana Ortansa

doi:10.1016/j.saa.2012.09.059

Cited by 25 publications

(11 citation statements)

References 18 publications

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“…The subsequent molecular descriptors have been computed for the MC molecule: ionization potential ( IP ), electron affinity ( EA ), electronegativity ( χ ), chemical potential ( μ ), chemical hardness ( η ), chemical softness ( S ), and electrophilicity index ( ω ). Following the standard procedure based on Koopmans' theorem, the ionization potential and electron affinity have been calculated from the energy values of the highest occupied and the lowest unoccupied MOs, respectively . The molecular descriptors (i.e.…”

Section: Resultsmentioning

confidence: 99%

“…The molecular descriptors (i.e. χ , μ , η , S , and ω ) have been computed according to the mathematical relationships reported in the literature . The values of the molecular descriptors for MC are summarized in Table .…”

Section: Resultsmentioning

confidence: 99%

“…Following the standard procedure based on Koopmans' theorem, the ionization potential and electron affinity have been calculated from the energy values of the highest occupied and the lowest unoccupied MOs, respectively. [44][45][46] The molecular descriptors (i.e. χ, μ, η, S, and ω) have been computed according to the mathematical relationships reported in the literature.…”

Section: Molecular Modelingmentioning

confidence: 99%

“…χ, μ, η, S, and ω) have been computed according to the mathematical relationships reported in the literature. [44][45][46] The values of the molecular descriptors for MC are summarized in Table 2. Note that the electronic chemical potential (μ) determines the escaping tendency of the electron density in a molecule.…”

Section: Molecular Modelingmentioning

confidence: 99%

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Dual‐emissive polydiphenylsilane nanocomposite: effect of N,N′‐bis(4‐hydroxysalicylidene)‐1,2‐phenylenediamine‐Zn complex

Săcărescu

Cojocaru

Ardeleanu

et al. 2015

Polymers for Advanced Techs

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The fluorescence properties of polysilane can be strongly influenced by creating new excited states that involve electronic transitions and the relaxation to the ground state. This work presents the optical effects obtained by doping a specially designed polydiphenylsilane copolymer with Zn complex of N,N′-bis(4-hydroxysalicylidene)-1,2-phenylenediamine. The nanocomposites have been prepared in solution by mixing the polymer with low amounts of Zn-salophen and using tetrahydrofuran as solvent. The ultraviolet-visible spectrum has shown the occurrence of an intermolecular charge transfer between polysilane and the metal complex. Photoluminescence studies have revealed an interesting dual emission profile of nanocomposite. The origin of this phenomenon has been evidenced by molecular modeling and simulation of the electronic transitions. The modeling results have unveiled a new low-lying excited state due to intermolecular interactions. The thin films of nanocomposites have been drop-casted from solutions. The obtained films have been studied by Transmission Electron Microscopy (TEM)-Scanning Transmission Electron Microscopy (STEM)-Energy Dispersive X-ray analysis (EDX) to gain information on the film-forming capacity and surface morphology. The results have revealed a high potential of such materials for fluorescence sensing applications.

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Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

Section: Molecular Modelingmentioning

confidence: 99%

Section: Molecular Modelingmentioning

confidence: 99%

See 2 more Smart Citations

Dual‐emissive polydiphenylsilane nanocomposite: effect of N,N′‐bis(4‐hydroxysalicylidene)‐1,2‐phenylenediamine‐Zn complex

Săcărescu

Cojocaru

Ardeleanu

et al. 2015

Polymers for Advanced Techs

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“…The slope of the linear dependence between the wavenumber in the maximum of the absorption band dispersion function f(n 2 ) is given by relation (10). The slope of the linear dependence (9) is determined in solvatochromic study realized with non-polar solvents and α g (u), I g (v) and I g (u) can be estimated by using quantum-mechanical procedures.…”

Section: Figure 1 Scheme Of Energetic Levelsmentioning

confidence: 99%

Excited state molecular polarizability estimated by solvatochromic means

Benchea¹,

Babusca²,

Morosanu³

et al. 2017

AIP Conference Proceedings

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Abstract. There are few methods for determining the electro-optical parameters in excited molecular states. Between them, the solvent influence on the electronic (absorption or fluorescence) spectra of organic molecules offer the possibility to estimate the excited state dipole moment and/or polarizability by multiple linear regression between the spectral shifts and solvent macroscopic parameters. A comparative study of the polarizability values determined by spectral means for some benzene derivatives in excited states is made in this paper.

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Light‐Induced Electron Transfer in Manganese(V)–Oxo Corroles

et al. 2021

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Electron and proton transfer reactions are essential elements in water oxidation by the oxygen‐evolving complex of photosystem II. To date manganese(V)–oxo corrole has successfully mimicked the oxygen evolution reaction. We report here ultrafast intramolecular electron transfer (ET) in corrole manganese (Mn) complexes. With femtosecond spectroscopy, the evolutions of transient absorption spectra of three kinds of Mn(V)–oxo corroles were measured. A ∼0.17 ps ET process has been observed in (OHF10C)MnV(O) after photoexcitation at 400 nm, which is absent for (F15C)MnV(O) and (F10C)MnV(O). The back ET is different from that of Mn(III) corrole ((OHF10C)MnIII), being a ∼12.3 ps ET followed by a very long ground‐state recovery. The mechanism of the ET observed in (OHF10C)MnV(O) has been discussed. The result reveals that the natural O−O bond formation may include ultrafast ET among the calcium‐ligated hydroxide, Mn(V), and the oxygen bound to the metal ion.

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Solvent influence on the electronic absorption spectra (EAS) of 1,6-diphenyl-1,3,5-hexatriene (DPH)

Cited by 25 publications

References 18 publications

Dual‐emissive polydiphenylsilane nanocomposite: effect of N,N′‐bis(4‐hydroxysalicylidene)‐1,2‐phenylenediamine‐Zn complex

Dual‐emissive polydiphenylsilane nanocomposite: effect of N,N′‐bis(4‐hydroxysalicylidene)‐1,2‐phenylenediamine‐Zn complex

Excited state molecular polarizability estimated by solvatochromic means

Light‐Induced Electron Transfer in Manganese(V)–Oxo Corroles

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