Non-Linear Optical Properties of Disperse Blue 354 and Disperse Blue183 by DFT and Z-Scan Technique

Shinde, Suvidha; Sreenath, Mavila C.; Chitrambalam, Subramaniyan; Joe, I. Hubert; Sekar, Nagaiyan

doi:10.1080/10406638.2019.1686404

Cited by 12 publications

(9 citation statements)

References 80 publications

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“…In comparison to earlier reported disperse dyes as NLOphores, the dye 1 a-1 d shows the higher value of "β(cm/W), n 2 (cm 2 /W) and χ (3) (esu)" as depicted in Table 3 and (SI 3).The present dyes are more superior to formerly reported dyes. [6,84,85] Disperse Red 1, Disperse Blue 354,183, Disperse Orange 3 Sudan I and Disperse Red 277 have shown less β as well as χ (3) as given in Table 3, Figure 5 and in (SI 3). Ren and coworkers (2005) found an increase in "β" values in nitro substituted azo dyes.…”

Section: Chemistryselectmentioning

confidence: 86%

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NLOphoric Azo Dyes Studied Using Z‐Scan

Ramugade

Ghanavatkar

Mathew³

et al. 2022

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Disperse Red 343((E)‐N‐(2‐((2,6‐dicyano‐4‐methylphenyl) diazenyl) ‐ 5 ‐ (diethylamino) phenyl)methanesulfonamide,1 a), Disperse Red177((E) ‐ methyl3‐((2‐cyanoethyl)(4‐((6‐nitrobenzo [d]thiazol‐2‐yl)diazenyl) phenyl) amino) propanoate,1 b), Disperse Blue 165((E) ‐ N ‐ (2 ‐ ((2,6 ‐ dicyano ‐ 4 ‐nitrophenyl)diazenyl)‐5‐ (diethylamino) phenyl) acetamide, 1 c), Disperse Blue 165.1((E) ‐ N ‐ (5 ‐ (benzyl (ethyl) amino) ‐ 2 ‐ ((2‐cyano ‐ 4,6‐dinitrophenyl) diazenyl) phenyl) acetamide, 1 d), Disperse Blue 366 ((E) ‐ 2 ‐ ((4‐ (diethylamino) ‐ 2 ‐ methylphenyl) diazenyl) ‐ 5 nitroisophthalonitrile, 1 e), and Disperse Blue 148((E) ‐ methyl 3‐(ethyl (4 ‐ ((5 ‐ nitrobenzo [c]I sothiazol‐3‐yl) diazenyl) phenyl) amino) propanoate, 1 f) were examined in solvents for their non‐linear optical properties using Z‐scan technique. Because of their CT characteristics, they have shown positive solvatochromism. As observed in nonpolar solvents, the ground states are more stable than their excited states. Changes in solvating the low‐lying ground state and the state above generate the bathochromic shift in vertical excitation. The dye 1 b produces the maximum x3(7.95×10-134pte.s.u.) due to strong NO2 donor‐ п‐ acceptors systems in DMSO. We found a positive nonlinear refractive index (η2) in both series using the closed aperture (valley‐peak) compared to the other five disperse dyes. Dye 1 c (with two cyano groups) has a ′larger nonlinear susceptibility (χ3)′ in DMSO than in the other two solvents (acetone, ethanol). Dye 1 a–1 f showed LDT (9.109, 6.553,4.641,6.44) W/m2 respectively. The “nonlinear absorptive coefficient (β), nonlinear refractive index (η2), third‐order nonlinear optical susceptibility χ(3) and optical limiting (OL)” of acetone, ethanol, and DMSO are determined using the Z‐scan technique, and the results are significantly better than earlier known dyes.

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Section: Chemistryselectmentioning

confidence: 86%

“…nonlinear optical susceptibility (χ (3) ) than the azo dyes previously described. [52,84,85,91,94] Frontier molecular orbitals (FMOs) approach compared with electrochemical property…”

Section: Chemistryselectmentioning

confidence: 99%

NLOphoric Azo Dyes Studied Using Z‐Scan

Ramugade

Ghanavatkar

Mathew³

et al. 2022

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“…5 In contrast, organic NLO materials with larger NLO susceptibilities are highly favored over their counterpart inorganic materials because of their diverse structural features, ease of fabrication, low dielectric constant, electro-optic modulation, quick response time, and low production cost. 11 A considerable amount of research interest has been focused on developing organic NLO materials with larger values of second-and thirdorder NLO properties. 20,21 Possibility in tuning the absorption wavelengths and chemical structures of organic materials is a key factor to design these materials with tremendously efficient NLO characteristics to be used in integrated optics, optical switching, and organic light-emitting diodes.…”

Section: Introductionmentioning

confidence: 99%

“…NLO materials are playing a significant role in revolutionizing the modern time hi-tech community − which creates the demand for potentially efficient NLO materials . These materials are incredibly fascinated by scientists and researchers because of their potential applications in optical computing, quantum optics, optical data processing devices, color display, particle accelerator fluorescence imaging, dynamic holography, telecommunication processes, and so forth . Over the last couple of years, numerous types of NLO materials have been investigated in theory and experiment for their valuable electro-optical characteristics .…”

Section: Introductionmentioning

confidence: 99%

“…For example, it is easy to grow bulk inorganic crystals with higher thermal stability, but optical nonlinearities of these molecules are not sufficient as required by modern time technological applications . In contrast, organic NLO materials with larger NLO susceptibilities are highly favored over their counterpart inorganic materials because of their diverse structural features, ease of fabrication, low dielectric constant, electro-optic modulation, quick response time, and low production cost . A considerable amount of research interest has been focused on developing organic NLO materials with larger values of second- and third-order NLO properties. , Possibility in tuning the absorption wavelengths and chemical structures of organic materials is a key factor to design these materials with tremendously efficient NLO characteristics to be used in integrated optics, optical switching, and organic light-emitting diodes. − To increase the efficiency of NLO materials, different strategies have been adopted to address the issue of novel arising innovations.…”

Section: Introductionmentioning

confidence: 99%

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Chemically Modified Quinoidal Oligothiophenes for Enhanced Linear and Third-Order Nonlinear Optical Properties

et al. 2021

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In the present investigation, quantum chemical calculations have been performed in a systematic way to explore the optoelectronic, charge transfer, and nonlinear optical (NLO) properties of different bis(dicyanomethylene) end-functionalized quinoidal oligothiophenes. The effect of different conformations (linking modes of thiophene rings) on conformational, optoelectronic, and NLO properties are studied from the best-performed dimer to octamer. The optical and NLO properties of all the selected systems (1–7) are calculated by means of density functional theory (DFT) methods. Among all the designed compounds, the largest linear isotropic (αiso) polarizability value of 603.1 × 10–24 esu is shown by compound 7 which is ∼12, ∼16, ∼9, ∼11, ∼10, and ∼4 times larger as compared to compounds 1–6, respectively. A relative investigation is performed considering the expansion in third-order NLO polarizability as a function of size and conformational modes. Among all the investigated systems, system 7 shows the highest value of static second hyperpolarizability ⟨γ⟩ with an amplitude of 7607 × 10–36 esu at the M06/6-311G** level of theory, which is ∼521, ∼505, ∼38, ∼884, ∼185, and ∼15 times more than that of compounds 1–6, respectively. The extensively larger ⟨γ⟩ amplitude of compound 7 with higher oscillator strength and lower transition energy indicates that NLO properties are remarkably dependent upon linking modes of thiophene rings and its chain length. Furthermore, to trace the origin of higher nonlinearities, TD-DFT calculations are also performed at the same TD-M06/6-311G** level of theory. Additionally, a comprehensive understanding of the effect of structure/property relationship on the NLO polarizabilities of these investigated quinoidal oligothiophenes is obtained through the inspection of Frontier molecular orbitals, the density of states (TDOS and PDOS), and molecular electrostatic potential diagrams including the transition density matrix. Hence, the current examination will not just feature the NLO capability of entitled compounds yet additionally incite the interest of experimentalists to adequately modify the structure of these oligothiophenes for efficient optical and NLO applications.

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Benzo‐bisimidazole based nanosheets having porphyrin like internal core with high second order nonlinear optical response: A theoretical perspective

Kumar,

Singh

2024

Int J of Quantum Chemistry

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The 2D network having porphyrin like internal core are well established in literature due to their remarkable molecular tunability, photophysical and optoelectronics properties. Therefore, in the quest to attain the high performance nonlinear optical (NLO) response we have designed single Benzo‐bisimidazole (BIZ) unit which has porphyrin like motif and expanded it strategically in such a way that it forms cage and further it convert into 2D nanosheet. Density functional theory (DFT), sum‐over‐state models and time dependent‐DFT (TD‐DFT) simulation were performed for geometric and electronic properties calculation. Expanding the BIZ plays a pivotal role in enhancement of the first static hyperpolarizability (βtot) from 205.65 to 13754.59 au. Further, alkali metals substitution leads to gigantic enhancement of βtot value from 2200.17 to 636673.60 au which is enormously higher than that of recently reported porphyrin derivative (47950 au). Calculated results revealed that the gap between highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) become narrow down from 6.28 eV (1) to 1.70 eV (6). It is to note that the designed molecules exhibit red shift of absorption. Further, density of states (DOS), and transition density matrix (TDM) analysis have also performed to explore the charge transfer and structure property relationship.

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Non-Linear Optical Properties of Disperse Blue 354 and Disperse Blue183 by DFT and Z-Scan Technique

Cited by 12 publications

References 80 publications

NLOphoric Azo Dyes Studied Using Z‐Scan

NLOphoric Azo Dyes Studied Using Z‐Scan

Chemically Modified Quinoidal Oligothiophenes for Enhanced Linear and Third-Order Nonlinear Optical Properties

Benzo‐bisimidazole based nanosheets having porphyrin like internal core with high second order nonlinear optical response: A theoretical perspective

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