Z-scan and DFT approach for investigating the NLO properties of imidazole fused anthraquinone dyes

Ayare, Nitesh N.; Ghanavatkar, Chaitannya W.; Sreenath, Mavila C.; Chitrambalam, Subramaniyan; Joe, I. Hubert; Sekar, Nagaiyan

doi:10.1016/j.jphotochem.2019.112327

Cited by 20 publications

(3 citation statements)

References 80 publications

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“…The results obtained for CN and H pyrazoline, in comparison to recent investigations Ayare NN et al in 2019, showed that the inclusion of electron withdrawing groups increases the value of electronic susceptibility and hyperpolarizability in 2 anthraquinones with values of 7.53 and 20.26 × 10-12 (m/W) for B and 1.81 and 3.50 ×10-13 (e.s.u) for X 3 [17], by making a comparison with a tri-arylsubstituted pyrazoline with 2 nitro groups and 1 hydroxyl group Janardhana et al in 2012, demonstrate the high values in electronic susceptibility and hyperpolarizability [18].…”

Section: Experimental Study Using the Z-scan Techniquesupporting

confidence: 44%

Experimental Analysis Of The Non-Linear Optical Properties Of Derivatives Of 1-Aryl-3-(4-Methoxyphenyl)-5-(Benzo(d)(1,3)Dioxol-5-Yl)-2H-Pyrazolines

Racedo-Niebles¹,

Gamboa²,

Panza³

2021

Sci. tech

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An experimental and theoretical study of the non-linear optical properties of two derivatives of 1-Aryl-3-(4-Methoxyphenyl)-5-(Benzo(d)(1,3)Dioxol-5-yl)-2H-pirazolines was carried out. Pyrazolines based on the excitation power of the laser, to establish its potential use in the photonics industry 1. These compounds already synthesized and characterized by UV-vis spectroscopy, in THF as a solvent, were submitted to readings in the Z-scan system to determine different optical parameters, such as the non-linear refractive index (η2), the absorption coefficient nonlinear (β) and third order electronic susceptibility (X (3)). For these measurements, a Cd Nd: YAG laser emitting at 532 nm, a focus of a 10 cm lens, a 1 mm iris and a cell with a length of 1 mm were used; To support the experimental results, quantum mechanical calculations were performed with the calculation level M06-2X / 6-31 G (2d). This study allowed to correlate the molecular design with the optical properties.

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Section: Experimental Study Using the Z-scan Techniquesupporting

confidence: 44%

Experimental Analysis Of The Non-Linear Optical Properties Of Derivatives Of 1-Aryl-3-(4-Methoxyphenyl)-5-(Benzo(d)(1,3)Dioxol-5-Yl)-2H-Pyrazolines

Racedo-Niebles¹,

Gamboa²,

Panza³

2021

Sci. tech

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“…Therefore we found that molecule 31, having a stronger donor group [À N(Ph) 3 CHO], exhibited redshifted absorption in dioxane and the highest hyperpolarizabilities (β) at both (Table 6). [155] In comparison to molecule 33, which only has an ESIPT core, molecule 32 showed a strong charge-transfer character, which the ICT process can explain, which results in high non-linear susceptibility χ (3) in dye 32 3.43×10 À 13 e.s.u., on the other hand, the molecule 33 6.27 J cm À 2 , used to have a higher optical limiting value. The combined effect of ICT and H-bonding cores improves NLO properties [156] (see Table 6).…”

Section: Nlo Properties Of Donor-acceptor Anthraquinone Derivativesmentioning

confidence: 99%

NLOphoric Anthraquinone Dyes – A Review

Gupta,

Sekar

2024

ChemistrySelect

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This review is about anthraquinone dyes. One of the advantages of organic NLOphores materials is the variety of chromophores explored for a wide range of potential applications in optoelectronics and biology. The second and third harmonic generations, as well as hyper‐Rayleigh scattering (HRS), the Z‐scan technique, degenerate four‐wave mixing (DFWM), and density functional theory (DFT), are all covered in this review. The most active sites for establishing enhanced NLO properties were found to be positions 2 and 6 of the anthraquinone core. The structural characteristics of dyes are used to divide them into subcategories. In each section, structures with a higher NLO response are highlighted. Researchers will benefit from this review when designing and synthesizing NLOphores.

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“…Nonlinear optical studies were utilized with the help of the Z-scan approach with continuous-wave laser (630nm) in both NLA and NLR to study the third NLO behavior of the EIPDP compound as shown in figure 2. The calculations for NLO analysis to extract NLO parameters were performed using Z-scan theory [8]. The computational studies including electronic transitions, optimized geometry & structure, and total electronic distributions were theoretically computed using density functional theory (DFT) with hybrid functional of B3LYP, and 6-311G, ++, (d,p) basis set via Gaussian 09W software [9] and visualized by GaussianView05 program [10].…”

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confidence: 99%

An Experimental and Computational Investigations on the Linear and Nonlinear Optical Characteristics of Novel Chalcone (E)-1-(4-(1H-imidazol-1-yl)phenyl)-3-(1, 5a1-dihydro pyren-1-yl)prop-2-en-1-one

Alsaee

Mzwd

Bakar

et al. 2022

J. Phys.: Conf. Ser.

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A novel chalcone based pyrene (E)-1-(4-(1H-imidazol-1-yl)phenyl)-3-(1,5a1-dihydropyren-1-yl)prop-2-en-1-one (EIPDP) has been successfully synthesized by Claisen-Schmidt condensation reaction. The molecular structure was optimized using density functional theory (DFT) at B3LYP/ 6-311++G(d,p) basis set. In addition, molecular electrostatic potential (MEP) was obtained to study the intramolecular charge transfer (ICT) by introducing electrophilic and nucleophilic sites on the compound surfaces. Absorption UV-Vis spectra were performed experimentally and theoretically to study the electron transitions of the EIPDP. Further, the excitation states were characterized using the hybrid exchange-correlation functional of Coulomb Attenuated Method-Becke, 3-parameter, Lee-Yang-Parr (CAM-B3LYP) with the Integral Equation Formalism Polarizable Continuum Model (IEFPCM) in Dimethyl sulfoxide (DMSO) solvent at the same basis set. The nonlinear optical (NLO) properties were investigated using Z-scan techniques with continuous wave (CW) laser at 630nm. The NLO findings disclosed that the third-order nonlinear optical parameter (χ 3) for the title compound is in the order of 10−6 esu.

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Z-scan and DFT approach for investigating the NLO properties of imidazole fused anthraquinone dyes

Cited by 20 publications

References 80 publications

Experimental Analysis Of The Non-Linear Optical Properties Of Derivatives Of 1-Aryl-3-(4-Methoxyphenyl)-5-(Benzo(d)(1,3)Dioxol-5-Yl)-2H-Pyrazolines

Experimental Analysis Of The Non-Linear Optical Properties Of Derivatives Of 1-Aryl-3-(4-Methoxyphenyl)-5-(Benzo(d)(1,3)Dioxol-5-Yl)-2H-Pyrazolines

NLOphoric Anthraquinone Dyes – A Review

An Experimental and Computational Investigations on the Linear and Nonlinear Optical Characteristics of Novel Chalcone (E)-1-(4-(1H-imidazol-1-yl)phenyl)-3-(1, 5a1-dihydro pyren-1-yl)prop-2-en-1-one

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