Structural characterizations, Hirshfeld surface analyses, and third-order nonlinear optical properties of two novel chalcone derivatives

Maidur, Shivaraj R.; Jahagirdar, Jitendra R.; Patil, P. S.; Chia, Tze Shyang; Quah, Ching Kheng

doi:10.1016/j.optmat.2017.11.008

Cited by 97 publications

(21 citation statements)

References 50 publications

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“…The DFT method exaggerates the delocalization of the frontier orbital HOMO–LUMO due to the self-interaction error, resulting in significant deviation of the bandgap values from the experimental results. The low HOMO–LUMO energy gap in these compounds indicates stronger chemical reactivity and lower kinetic stability, increasing the polarizability and NLO activity [ 52 ]. Substituting the electron-donating group with fused rings within the structures reduces the energy gap [ 49 , 50 ], rendering these compounds suitable for optoelectronic applications [ 51 ].…”

Section: Resultsmentioning

confidence: 99%

Fused ring effect on optical nonlinearity and structure property relationship of anthracenyl chalcone based push-pull chromophores

et al. 2021

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The Ultraviolet-visible (UV-Vis) spectra indicate that anthracenyl chalcones (ACs) have high maximum wavelengths and good transparency windows for optical applications and are suitable for optoelectronic applications owing to their HOMO–LUMO energy gaps (2.93 and 2.76 eV). Different donor substituents on the AC affect their dipole moments and nonlinear optical (NLO) responses. The positive, negative, and neutral electrostatic potential regions of the molecules were identified using molecular electrostatic potential (MEP). The stability of the molecule on account of hyperconjugative interactions and accompanying charge delocalization was analyzed using natural bond orbital (NBO) analysis. Open and closed aperture Z-scans were performed using a continuous-wave frequency-doubled diode-pumped solid-state (DPSS) laser to measure the nonlinear absorption and nonlinear refractive index coefficients, respectively. The valley-to-peak profile of AC indicated a negative nonlinear refractive index coefficient. The obtained single crystals possess reverse saturation absorption due to excited-state absorption. The structural and nonlinear optical properties of the molecules have been discussed, along with the role of anthracene substitution for enhancing the nonlinear optical properties. The calculated third-order susceptibility value was 1.10 x10-4 esu at an intensity of 4.1 kW/cm2, higher than the reported values for related chalcone derivatives. The NLO response for both ACs offers excellent potential in optical switching and limiting applications.

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Section: Resultsmentioning

confidence: 99%

Fused ring effect on optical nonlinearity and structure property relationship of anthracenyl chalcone based push-pull chromophores

et al. 2021

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“…Moreover, it has been previously reported that the small energy gap values of chalcone derivatives contribute to their potential application as nonlinear optical materials [ 29 ]. The value of ΔE H-L and the extrapolated band gaps of the analysed CA species are presented in Table S2 .…”

Section: Resultsmentioning

confidence: 99%

Structure and Physical Properties of Cardamonin: A Spectroscopic and Computational Approach

2020

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This is the first study of the crystal structure of cardamonin (CA) confirmed using single-crystal XRD analysis. In the crystal lattice of CA, two symmetry independent molecules are linked by hydrogen bonds within the layers and by the π···π stacking interactions in the columns which lead to the occurrence of two types of conformations among the CA molecules in the crystal structure. To better understand the stability of these arrangements in both crystals and the gaseous phase, seven different CA dimers were theoretically calculated. The molecular structures were optimized using density functional theory (DFT) at the B3LYP/6–311G+(d,p) level and the spectroscopic results were compared. It was found that the calculated configurations of dimer I and III were almost identical to the ones found in the CA crystal lattice. The calculated UV-Vis spectra for the CA monomer and dimer I were perfectly consistent with the experimental spectroscopic data. Furthermore, enhanced emissions induced by aggregated CA molecules were registered in the aqueous solution with the increase of water fractions. The obtained results will help to further understand the relation between a variety of conformations and the biological properties of CA, and the results are also promising in terms of the applicability of CA as a bioimaging probe to monitor biological processes.

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“…The third-order nonlinear refraction and absorptions are directly related to the real and imaginary parts of the third-order nonlinear optical susceptibility, respectively. The real, imaginary, and magnitude of the susceptibility of the CBI and HBI have been decided with using the following relations [38]., ?…”

Section: Nonlinear Refractionmentioning

confidence: 99%

Evolution of physicochemical properties of 2-(2-(4-(4-chloro) phenyl) vinyl)-1, 1, 3-trimethyl-1H-benzo[e] Indolium iodide via experimental and quantum chemical calculation for third-harmonic generation applications

Eniya

Anbarasan²,

Maidur³

et al. 2022

Journal of Molecular Structure

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Structural characterizations, Hirshfeld surface analyses, and third-order nonlinear optical properties of two novel chalcone derivatives

Cited by 97 publications

References 50 publications

Fused ring effect on optical nonlinearity and structure property relationship of anthracenyl chalcone based push-pull chromophores

Fused ring effect on optical nonlinearity and structure property relationship of anthracenyl chalcone based push-pull chromophores

Structure and Physical Properties of Cardamonin: A Spectroscopic and Computational Approach

Evolution of physicochemical properties of 2-(2-(4-(4-chloro) phenyl) vinyl)-1, 1, 3-trimethyl-1H-benzo[e] Indolium iodide via experimental and quantum chemical calculation for third-harmonic generation applications

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