Experimental and computational studies on second-and third-order nonlinear optical properties of a novel D-π-A type chalcone derivative: 3-(4-methoxyphenyl)-1-(4-nitrophenyl) prop-2-en-1-one

Maidur, Shivaraj R.; Patil, P. S.; Rao, S. Venugopal; Shkir, Mohd.; Dharmaprakash, S. M.

doi:10.1016/j.optlastec.2017.07.003

Cited by 127 publications

(34 citation statements)

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“…at 800 nm wavelength. The obtained value of second hyperpolarizability for 5B2SNC is found to be higher than or comparable to the values for many earlier reported materials (Patil et al, 2017;Maidur et al, 2017;Almeida et al, 2017). The deviation in the results occurs because the experiment was done in the liquid phase, while theoretical studies were performed in the gaseous phase.…”

Section: Figuresupporting

confidence: 52%

Crystal growth and characterization of second- and third-order nonlinear optical chalcone derivative: (2E)-3-(5-bromo-2-thienyl)-1-(4-nitrophenyl)prop-2-en-1-one

et al. 2018

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Crystal growth and characterization of second-and third-order nonlinear optical chalcone derivative: (2E)-3-(5-bromo-2-thienyl)-1-(4-nitrophenyl)prop-2-en-1-one Experimental and computational studies of linear and nonlinear optical (NLO) properties of (2E)-3-(5-bromo-2-thienyl)-1-(4-nitrophenyl)prop-2-en-1-one (5B2SNC) single crystals are reported. Good-quality and large-sized single crystals of 5B2SNC were successfully grown and characterized by powder X-ray diffraction and high-resolution X-ray diffractometry techniques. 5B2SNC was found to crystallize in the monoclinic noncentrosymmetric space group Cc and possesses moderately good crystalline perfection. The linear optical properties were investigated using the absorption spectrum, which reveals a direct optical band gap of 3.1 eV. The thermal stability was studied with thermogravimetric analysis/differential thermal analysis. The powder second harmonic generation efficiency was evaluated by the Kurtz and Perry method, and 5B2SNC was found to be 26 times more efficient than urea standard. Third-order NLO properties were studied by the z-scan technique with a femtosecond laser. The second hyperpolarizability was obtained to be $1.45 Â 10 À31 e.s.u. The molecule reveals a strong reverse saturation absorption and negative nonlinear refraction. The molecule exhibited good optical limiting properties, and its limiting threshold was measured to be $3.2 mJ cm À2 . In addition, static electric dipole moments, linear polarizabilities, and first-and second-order hyperpolarizabilities were calculated by density functional theory (DFT). Highest occupied molecular orbital/lowest unoccupied molecular orbital band gaps were also evaluated by DFT calculations. The experimental and theoretical results showed that 5B2SNC exhibits excellent second-and third-order nonlinear optical properties.

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Section: Figuresupporting

confidence: 52%

Crystal growth and characterization of second- and third-order nonlinear optical chalcone derivative: (2E)-3-(5-bromo-2-thienyl)-1-(4-nitrophenyl)prop-2-en-1-one

et al. 2018

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“…A similar trend of HOMO‐LUMO gap study was evaluated experimentally using CV. The smaller HOMO‐LUMO gap of QY 54 A than QY 54 might cause efficient electron transfer from HOMO to LUMO level indicating ICT with high polarizability and therefore they are expected to show high NLO response which was further supported the experimental results by Z‐scan as well as by DFT method …”

Section: Resultssupporting

confidence: 72%

“…The QY 54 is non‐emissive, while the analog QY 54 A is emissive (see Figure b.) it has a single emission peak at 512 nm i. e. green region attributed to π‐π* transition . As cited in Table.…”

Section: Resultsmentioning

confidence: 96%

“…The other peaks at 422 nm (QY 54) and 348 nm (QY 54 A) are due to n‐π* transition . The QY 54 is non‐emissive, while the analog QY 54 A is emissive (see Figure b.)…”

Section: Resultsmentioning

confidence: 97%

“…The QY 54 absorbs at 422 nm and 443 nm, while QY 54 A absorbs at 348 nm and 428 nm. The maximum absorption observed at 443 nm and 428 nm for QY54 and QY 54 A dyes respectively is assigned to π‐π* transition recognized due to carbonyl (C=O) group and aromatic ring present in both the dyes …”

Section: Resultsmentioning

confidence: 99%

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NLO‐Phoric Emissive Quinoxaline Analog of Quinoline Yellow 54 and Z‐Scan Studies

Ayare

Rajeshirke

Sreenath³

et al. 2019

ChemistrySelect

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Quinoxaline derivative QY 54 A, an analog of commercially available C.I. (Colour index) Disperse Yellow 54 (quinoline derivative) is synthesized and confirmed by 1 H, 13 C NMR, LC-MS, and CHN analysis. It is emissive (512 nm) with a quantum yield (φ F ) = 0.34. The electrochemical properties of both the dyes were investigated using cyclic voltammetry (CV). The titled dyes are thermally stable (up to 350°C). A comprehensive study of linear and nonlinear optical (NLO) properties of commercial dye (QY 54) and its analog (QY 54 A) are performed by Z-scan and Density functional theory (DFT). The NLO (β o , γ o ) values obtained are compared with the NLO (β o , γ o ) values of urea.Ten different functionals are used to see the effect of %Hartree Fork (HF) exchange on computed NLO properties of both the dyes. The functional M06-HF (100% HF) and ωB97 (0-100% HF) perform better for evaluating NLO properties. The Z-scan and DFT result reveal that QY 54 A and QY54 are excellent NLOphores. The stability and enhancement in NLO properties of QY 54 A are due to electrophilicity index (ω), the Intramolecular charge transfer (ICT) character is confirmed by HOMO-LUMO study (2.19 eV), quinoid character (0.0230 A°) and molecular electrostatic potential (MEP) plots.[a] N. N. Ayare, M. Rajeshirke, Prof. N. Sekar

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Charge Transfer Parameters, Correlative Perturbation Potential with Non‐Linear Optical Properties of Bi‐Heterocyclic Dyes Having TCF Acceptor‐ DFT Approach

2020

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We have designed ten molecules having “donor‐π‐acceptor system”. Coumarin and carbazole connected to tricyanofuran acceptor unit are selected to study their “ground state” structural and NLO properties. Six functionals with five solvents are used to obtain vertical excitation and hyperpolarizabilities. “Amplitude of sine‐shaped potential” decreases with increase in conjugation chain and solvent polarity. Frontier molecular orbital (FMO), molecular electrostatic potential (MEPS), bond length alteration (BLA), quinoid character (δr) showed intramolecular charge transfer (ICT). HOMO‐LUMO depends on donor strength and solvent environment. N‐Alkyl substituted donors showed red shifted vertical excitations, higher dipole moments and higher hyperpolarizabilities. Perturbation potential have correlation with BLA, quinoid character, hyperpolarizabilities and hyperhardness. Using DFT, NLO parameters such as‐(β0) and (γ) are calculated with six different functionals‐ including global hybrid (GH) and range separated hybrid (RSH) (B3LYP, BHandHLYP, CAM‐B3LYP, ωB97, ωB97X, and ωB97X‐D). Higher (β0) 213×10−30(esu) and (γ) 791×10−30(esu) obtained using B3LYP functional for NCou 1. Standard deviation and mean absolute error calculated to check usefulness of functional. DFT descriptors, chemical potential (μ), chemical hardness (η), electrophilicity index (ω) and hyperhardness are produced. DFT descriptors are correlated with calculated NLO parameters.

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Experimental and computational studies on second-and third-order nonlinear optical properties of a novel D-π-A type chalcone derivative: 3-(4-methoxyphenyl)-1-(4-nitrophenyl) prop-2-en-1-one

Cited by 127 publications

References 54 publications

Crystal growth and characterization of second- and third-order nonlinear optical chalcone derivative: (2E)-3-(5-bromo-2-thienyl)-1-(4-nitrophenyl)prop-2-en-1-one

Crystal growth and characterization of second- and third-order nonlinear optical chalcone derivative: (2E)-3-(5-bromo-2-thienyl)-1-(4-nitrophenyl)prop-2-en-1-one

NLO‐Phoric Emissive Quinoxaline Analog of Quinoline Yellow 54 and Z‐Scan Studies

Charge Transfer Parameters, Correlative Perturbation Potential with Non‐Linear Optical Properties of Bi‐Heterocyclic Dyes Having TCF Acceptor‐ DFT Approach

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