Theoretical and experimental approach to the investigation of hyperpolarizability and charge transfer characteristics of NLO active 2′,3,4,4′,5-pentamethoxy chalcone with silver atoms adsorbed

John, Jerin Susan; Sajan, D.; Narayana, Chandrabhas; Joy, Nithin; Philip, Reji

doi:10.1016/j.optmat.2018.07.036

“…Generally, the carbonyl stretching vibrations for α,β‐unsaturated ketone appeared in 1685–1650 cm −1. [ 48 ] The computed carbonyl bond (C8‐O9) vibration of the DMTP molecule is noticed at 1638 cm −1 ; the corresponding experimental FTIR band is exhibited at 1703 cm −1 . In metal complexes, the C8‐O9 FTIR wavenumbers are calculated in the range 1398–997 cm −1 .…”

Section: Resultsmentioning

confidence: 99%

Co(II), Ni(II), Cu(II), and Zn(II) metal complexes of chalcone: Synthesis, characterization, thermal, antimicrobial, photocatalytic degradation of dye and molecular modeling studies

Johnson

¹

,

Yardily

²

2021

Applied Organom Chemis

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A thiazole-based chalcone ligand and its bidentate Co(II), Ni(II), Cu(II), and Zn(II) complexes of general formula [M (DMTP) 2 ], (DMTP = (E)-3-(3,-4-dimethoxyphenyl)-1-(thiazol-2-yl)prop-2-en-1-one) have been synthesized.The compounds were characterized by elemental analyses, molar conductance, fourier-transform infrared (FTIR) spectra, 1 H NMR, 13 C NMR, mass, UV-Vis., magnetic susceptibility, and thermal and powder X-ray diffraction (XRD) techniques. Based on spectral data, tetrahedral geometry is assigned for Co(II), Ni(II), and Zn(II) complexes. Square planar geometry was observed for Cu(II) complex. Molecular geometries of the compounds were fully optimized with density functional theory (DFT) computations. Additionally, the Lewis base character of DMTP, flexibility toward metal ions, structural stabilization on coordination, frontier molecular orbitals (FMO), quantum chemical parameters, and theoretical vibrational frequencies were evaluated. The antibacterial and antifungal (in vitro and in silico) activities of the complexes were studied and compared with those of DMTP. Finally, the metal(II) complexes of DMTP were successfully used to enhance the removal of methylene blue (MB) dye from an aqueous solution.

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“…The two-photon absorption co-efficient is 9.4 × 10 −19 cm 4 ∕GW . Furthermore, these molecules can be tuned with multiple methoxy groups in meta/ortho/para positions to increase the molecular planarity and high nonlinear optical response [18]. The high planar conformation with reasonable dipole moment value likely has made it to align with head-tail fashion arrangement.…”

Section: Structure-property Relationmentioning

confidence: 99%

“…From the perspective of nonlinear optical susceptibility and two-photon absorption, several research groups have used computational study for the selection NLO material by optimizing the structures [12][13][14]. In recent years, many researchers have reported to enhance the material property such as laser damage threshold value, ultrafast response time, high thermal stability, good nonlinear optical response and so on [15][16][17][18]. With this requirement, Raghavendra et al reported on 3,4-dimethoxy (ketone group) [19] and 2,4,5-trimethoxy (aldehyde group) [20] chalcone-derivative single crystals.…”

Section: Introductionmentioning

confidence: 99%

A third-order nonlinear optical single crystal of 3,4-dimethoxy-substituted chalcone derivative with high laser damage threshold value: a potential material for optical power limiting

Parol

¹

,

Prabhu

²

,

Taher

³

et al. 2020

J Mater Sci: Mater Electron

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Third-order nonlinear optical material 4-[(1E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-1-yl]phenyl 4-methylbenzene-1-sulfonate (DMPMS) is crystallized by slow solvent evaporation technique. The crystal has inversion symmetry and belongs to monoclinic system with $${P2}_{1}/c$$ P 2 1 / c space group. The C–H⋯O/C–H⋯π intermolecular interactions will be large complementarity for molecular density/crystal packing. A comprehensive investigation for absorbance and emission properties has been performed. Thermal stability is up to 258 °C without any weight loss and calculated value of laser damage threshold is ≈ 12 GW/cm2. The DMPMS shows low dielectric constant value, about 4.42 at 1 MHz and electronic polarizability values in the order of $${10}^{-23}$$ 10 - 23 cm3. Furthermore, theoretical calculation has been performed using B3LYP and M06-2X functional. The static first-order hyperpolarizability parameter is 55 (B3LYP) and 34 (M06-2X) times that of urea. The total contribution of second-order hyperpolarizability is − 37.9 $$\times {10}^{-40 }\mathrm{esu}$$ × 10 - 40 esu (in B3LYP functional) and − 25.77 $$\times {10}^{-40 }\mathrm{esu}$$ × 10 - 40 esu (in M06-2X functional), respectively. Here, two-photon absorption mechanism is responsible for nonlinear absorption and co-efficient is found to be $$28.3 \times {10}^{-12}$$ 28.3 × 10 - 12 m/W. In optical limiting study, limiting threshold is found to be 65 µJ. The real and imaginary third-order nonlinear optical susceptibility is of the order $${10}^{-12} \mathrm{esu}$$ 10 - 12 esu .

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“…Chalcones (α, β-unsaturated ketone) are the most special class of organic cross-conjugated NLO chromophore that are very much attractive and found to be the most potential candidate for NLO studies owing to their outstanding features like good crystallizability, greater NLO efficiency, huge transparency, chemical inertness, phase matching properties, excellent blue light transmittance and high laser damage threshold [5]. Chalcone derivatives are more preferably studied for NLO applications because of the existence of conjugated π electrons in them which in turn is responsible for the production of greater secondorder nonlinear coefficients which are very much useful for applications like optical parametric amplification and SHG [6].…”

Section: Introductionmentioning

confidence: 99%

“…Therefore, it is necessary to optimize the crystal properties for the industrial applications as well as for the technological applications. Among the various computational techniques available for the successive evaluation of NLO parameters, the density functional theoretical (DFT) method has proven to be the most effective and suitable tool for optimizing the structures for varied applications [6]. Hence, the present work sheds light on the evaluation of NLO parameters through DFT method and the values of dipole moment (μ), polarizability (α) and the first-order molecular hyperpolarizability (β) have been calculated.…”

Section: Introductionmentioning

confidence: 99%

Evaluation of structural, Hirshfeld surface and density functional theory of novel NLO thienyl chalcone single crystal

Shruthi

¹

,

Ravindrachary

²

,

Guruswamy

³

et al. 2019

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A novel NLO-active chalcone derivative (E)-1-(5-chlorothiophene-2-yl)-3-(4-dimethylamino) phenyl) prop-2-en-1-one has been synthesized by adopting Claisen-Schmidt condensation reaction method. Using DMF as solvent, single crystals of the compound were grown by solution growth technique. The grown crystals are of diamond-shaped dark red colour in nature, and these crystals are characterized using different experimental methods. NMR and LC-MS spectral methods are used to confirm the molecular structure of the synthesized compound. The observed fluorescence spectrum clearly signifies that the newly grown crystal could be utilized as a new green light-emitting material. The molecular 3-dimensional hirshfeld surface and the corresponding 2-dimensional finger print plot representation quantifying the percentage contribution of each individual atom present in the compound were studied. From the density functional theory, the values of HOMO, LUMO and their energy gap were determined. The values of global chemical reactivity descriptors such as chemical hardness (η), global softness (σ), electrophilicity (ω), ionization potential (I) and chemical potential (μ) have been calculated. The molecular electrostatic potential map identifies the potential sites for electrophilic and nucleophilic attack in the molecule. The NLO parameters such as molecular polarizability (α), dipole moment (μ) and first-order hyperpolarizability (β) were determined using density functional theory.

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Theoretical and experimental approach to the investigation of hyperpolarizability and charge transfer characteristics of NLO active 2′,3,4,4′,5-pentamethoxy chalcone with silver atoms adsorbed

Cited by 13 publications

References 35 publications

Co(II), Ni(II), Cu(II), and Zn(II) metal complexes of chalcone: Synthesis, characterization, thermal, antimicrobial, photocatalytic degradation of dye and molecular modeling studies

Co(II), Ni(II), Cu(II), and Zn(II) metal complexes of chalcone: Synthesis, characterization, thermal, antimicrobial, photocatalytic degradation of dye and molecular modeling studies

A third-order nonlinear optical single crystal of 3,4-dimethoxy-substituted chalcone derivative with high laser damage threshold value: a potential material for optical power limiting

Evaluation of structural, Hirshfeld surface and density functional theory of novel NLO thienyl chalcone single crystal

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