First theoretical study of linear and nonlinear optical properties of diphenyl ferrocenyl butene derivatives

Hadji, Djebar; Rahmouni, Abdelkader; Hammoutène, Dalila; Zekri, O.

doi:10.1016/j.molliq.2019.110939

Cited by 31 publications

(8 citation statements)

References 47 publications

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“…Indeed, high values of first hyperpolarizabilities HRS were obtained for low Δε values. The same observation has been reportedin our recent study on the hyperpolarizabilitiesofthediphenylferrocenylbutene derivatives using theoretical calculations [70].…”

Section: Frontier Molecular Orbitals (Fmos)supporting

confidence: 88%

Synthesis, NMR, Raman, thermal and nonlinear optical properties of dicationic ionic liquids from experimental and theoretical studies

Hadji

Haddad

Brandán

et al. 2020

Journal of Molecular Structure

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HAL is a multidisciplinary open access archive for the deposit and dissemination of scientific research documents, whether they are published or not. The documents may come from teaching and research institutions in France or abroad, or from public or private research centers. L'archive ouverte pluridisciplinaire HAL, est destinée au dépôt et à la diffusion de documents scientifiques de niveau recherche, publiés ou non, émanant des établissements d'enseignement et de recherche français ou étrangers, des laboratoires publics ou privés.

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Section: Frontier Molecular Orbitals (Fmos)supporting

confidence: 88%

Synthesis, NMR, Raman, thermal and nonlinear optical properties of dicationic ionic liquids from experimental and theoretical studies

Hadji

Haddad

Brandán

et al. 2020

Journal of Molecular Structure

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“…The maximum overlapping through π‐conjugated linkage between the HOMOs, and LUMOs is observed in all four dyes 1–4, and this is the main condition for resulting in higher hyperpolarizability . The HOMO‐LUMO energy gap is inverse in relation with the hyperpolarizability characteristics …”

Section: Resultsmentioning

confidence: 91%

“…[97,98] The HOMO-LUMO energy gap is inverse in relation with the hyperpolarizability characteristics. [105,106] The exact reactive sites in molecules were observed by molecular electrostatic potential (MEP) analysis. [107,108] The MEP is a three dimensional diagram which provides information about the charge distribution and related properties, such as electrophilic and nucleophilic sites in the molecules.…”

Section: Frontier Molecular Orbital (Fmo) and Molecular Electrostaticmentioning

confidence: 99%

NLO Properties of 2‐Napthol Monoazo Disperse Dyes by DFT and Z‐Scan Technique – A Detailed Study

Yadav

Sreenath²,

Chitrambalam³

et al. 2019

ChemistrySelect

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The non‐linear and linear optical properties of 2‐napthol based four monoazo dyes were examined by computational and Z‐scan methods. Time‐dependent (TD)‐density functional theory (DFT) computations were used to evaluate the linear polarizability (α), first‐order hyperpolarizability (β) and second‐order hyperpolarizability (γ) using global hybrid and range separated hybrid functionals at 6–311+ G (d) basis set. The functional, ωB97 performed better in the determination of linear polarizability (α) and ωB97X−D performed better in the determination of the first‐order hyperpolarizability (β) and second‐order hyperpolarizability (γ) among the global hybrid and range separated hybrid functionals. To support our theoretical findings for α, β, and γ, we have correlated with the Hammett‐coefficient (σ), excited state coefficient (σex) as well as by hyper‐hardness (Γ) relations. Third order NLO parameters – non‐linear refractive index (η2), non‐linear absorption coefficient (β), real parts and the imaginary parts of third order susceptibility (χ(3)), and second order hyperpolarizability (γ) were investigated by close and open aperture methods using Z‐scan technique. The –NO2 substituted dye 2 shows higher value of molecular susceptibility (χ(3)), polarizability (α), and hyperpolarizability (β, γ) parameters among the studied azo dyes. They are likely to have potential applications in optoelectronics and photonics.

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“…The electron density of HOMO is mainly located on the ferrocene unit along with significant contributions from the π-bridge and (CH 3 , OCH 3 ) substituents, whereas the LUMO is mostly located on the acceptor unit, contributed from trifluoromethyl group. [79] The levels of comparative frontier molecular orbitals HOMO and LUMO show that the donor nature of the substitution (-CH 3 ) and (-OCH 3 ) group leads to a similar orbital shape, energy gap and charge delocalization within the chromophores. Both compounds exhibit main characteristic absorption peaks at the wavelength in the range of 200-400 nm.…”

Section: Computational Studiesmentioning

confidence: 98%

Aggregation induced emission (AIE)‐active N‐arylated ferrocenyl pyrazole‐based push–pull chromophores: Structural, photophysical, theoretical and effect of substitution on second‐order non‐linear optical properties

David

Kamini

Thirumoorthy

et al. 2021

Applied Organom Chemis

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In this study, we report the synthesis and structural characterization of Narylated ferrocenyl pyrazole [Fc-Pz-(CF 3)-C 6 H 5-R] (R = CH 3 , 1; OCH 3 2), where Pz = pyrazole and Fc = ferrocenyl = Fe(η 5-C 5 H 5)(η 5-C 5 H 4) chromophores with D-π-A-π-D system. The solvatochromic behaviour of compounds 1 and 2 was investigated in various solvents from non-polar to polar. When solvent polarity increases, the charge transfer process produces the more polarized excited state, and consequently, positive solvatochromism was observed. The emission performance of the compounds is weak luminescence in CH 3 CN solution but becomes high emissive in a mixture of water/CH 3 CN fraction at (f w) 90%, demonstrating aggregation-induced emission (AIE) characteristics, and the mechanism of AIE has been attributed to restricted intramolecular rotation (RIR) process. The time-resolved fluorescence lifetime studies have been demonstrated in water/ CH 3 CN mixture at 90%, as it shows three relaxation pathways in their fluorescence decay. In addition, density functional theory calculations have been employed to optimize the geometry of the molecules, followed by computation of dipole moment (μ), first hyperpolarizability (β) using various functionals (B3LYP, long-range corrected CAM-B3LYP and LC-BLYP) and frontier molecular orbital levels for understanding the charge transfer, electrochemical and non-linear optical (NLO) properties. The second-order non-linear optical properties were studied by hyper-Rayleigh scattering (HRS) technique using an incident wavelength at 1064 nm. The chromophores exhibited the first hyperpolarizability (β HRS = 38.6 × 10 −30 e.s.u. for 1 and β HRS = 116.8 × 10 −30 e.s. u. for 2) and were found to be 6.8 times greater than that of the reference material, p-nitroaniline (pNA) (β HRS = 17.1 × 10 −30 e.s.u.). Also, compound 2 shows higher NLO effect because the presence of-OCH 3 group makes effective charge transfer process by mesomeric effect (+M).

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First theoretical study of linear and nonlinear optical properties of diphenyl ferrocenyl butene derivatives

Cited by 31 publications

References 47 publications

Synthesis, NMR, Raman, thermal and nonlinear optical properties of dicationic ionic liquids from experimental and theoretical studies

Synthesis, NMR, Raman, thermal and nonlinear optical properties of dicationic ionic liquids from experimental and theoretical studies

NLO Properties of 2‐Napthol Monoazo Disperse Dyes by DFT and Z‐Scan Technique – A Detailed Study

Aggregation induced emission (AIE)‐active N‐arylated ferrocenyl pyrazole‐based push–pull chromophores: Structural, photophysical, theoretical and effect of substitution on second‐order non‐linear optical properties

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