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

Ayare, Nitesh N.; Rajeshirke, Manali; Sreenath, Mavila C.; Chitrambalam, Subramaniyan; Joe, I. Hubert; Sekar, Nagaiyan

doi:10.1002/slct.201900040

Cited by 10 publications

(5 citation statements)

References 45 publications

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“…The charge transfer phenomenon i. e. ICT can also be determined with bond length alteration in benzene rings which is expressed by the normalized quinoid character. [66] The δr for VA(1-2) and VI(1-2) (see Figure 10) is calculated using equation 1.…”

Section: Quinoid Character (δR)mentioning

confidence: 99%

“…DFT method is a dynamic tool to calculate NLO properties, [11,[67][68][69][70][71] but their accuracy is found to be very sensitive to the choice of the functionals. [66] Therefore to get reliable information of the NLO properties, selection of proper functional is crucial. [72] The NLO properties of all dyes were calculated by employing hybrid functionals i. e. B3LYP (20 % HF exchange) and BHandHLYP (50 % HF exchange) and rangeseparated hybrid functionals i. e. CAMB3LYP (19-65 % HF exchange), ωB97 (0-100 % HF exchange), ωB97X (15-100 % HF exchange) and ωB97XD (22-100 % HF exchange) having different percentage of Hartree-Fock (HF) exchange.…”

Section: Non-linear Optical Properties Estimated By a Quantum Chemicamentioning

confidence: 99%

“…[66] Therefore to get reliable information of the NLO properties, selection of proper functional is crucial. [72] The NLO properties of all dyes were calculated by employing hybrid functionals i. e. B3LYP (20 % HF exchange) and BHandHLYP (50 % HF exchange) and rangeseparated hybrid functionals i. e. CAMB3LYP (19-65 % HF exchange), ωB97 (0-100 % HF exchange), ωB97X (15-100 % HF exchange) and ωB97XD (22-100 % HF exchange) having different percentage of Hartree-Fock (HF) exchange. NLO properties of VA-1 are tabulated in Table 7 and the remaining are given in supporting information (SI Tables 6 to 8).…”

Section: Non-linear Optical Properties Estimated By a Quantum Chemicamentioning

confidence: 99%

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Linear and NLO Properties of Functional Group and Position Isomers of Azo and Azomethine: Comparative Photophysical‐Electrochemical Properties, Z‐Scan and DFT Studies

Mishra

Ghanavatkar

Sharma³

et al. 2020

ChemistrySelect

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Functional group and position isomers of azo and azomethine were selected to investigate their effect on linear and NLO properties. The azo and azomethine analogs show absorption maxima in the range 460–500 nm and 375–435 nm respectively. They are emissive in green, orange to the deep red region with a large Stokes shift of 100–200 nm. When we compared azo and azomethine chromophores i. e. functional group isomers, azo chromophore shows a bathochromic shift of 50–103 nm, while in case of position isomers azo and azomethine having larger conjugation effect i. e. VA‐2 and VI‐2 show a more bathochromic shift of 28 nm and 42 nm than the corresponding analogs VA‐1 and VI‐1, which show respectively 466 nm and 379 nm. Band gaps evaluated by electrochemical method and DFT method are correlated with the bathochromic shift in absorption maxima. The dyes are thermally stable (up to 280 °C). Open and closed aperture Z‐scan techniques were used to evaluate the third order non‐linear optical (NLO) parameters ‐ nonlinear absorptive coefficient (β), nonlinear refractive index (η2), and third order non‐linear optical susceptibility (χ (3)). NLO properties were theoretically calculated by using DFT method with six different functionals. Mean absolute error (MAE) and standard deviation (SD) were evaluated to get more insight into theoretical calculation. With the set of calculated data points, MAE and SD calculated to check performance of the DFT functional. Different functionals were used to evaluate vertical excitation values and compared it with experimental absorption maxima.

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Section: Quinoid Character (δR)mentioning

confidence: 99%

Section: Non-linear Optical Properties Estimated By a Quantum Chemicamentioning

confidence: 99%

Section: Non-linear Optical Properties Estimated By a Quantum Chemicamentioning

confidence: 99%

See 1 more Smart Citation

Linear and NLO Properties of Functional Group and Position Isomers of Azo and Azomethine: Comparative Photophysical‐Electrochemical Properties, Z‐Scan and DFT Studies

Mishra

Ghanavatkar

Sharma³

et al. 2020

ChemistrySelect

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“…In recent years, theoretical estimation of NLO properties of complex organic molecules to establish the influence of individual moieties with aid of DFT calculation are under recent attraction. Various molecular structural parameters, molecular electrostatic potential map, charge transfer interaction and NLO property of various molecules were analysed by DFT method and using Natural bond orbital analysis . Notable report includes the establishment of role of halogen substituents in tuning the NLO properties of cycloparaphenylenes (CPP) and theoretical estimation shows high NLO values was obtained when one half of each CPP was substituted in halo CPP .…”

Section: Introductionmentioning

confidence: 99%

“…A comprehensive study of linear and nonlinear optical properties of quinoxaline and its analogue Quinoline Yellow 54 was performed by the Z‐scan technique and DFT. It was reported that by a small structural change from CH to N atom in QY 54 core led to emissive analogue QY 54 A with enhanced ICT for better NLO properties . The intra‐molecular charge transfers from natural bonding orbital analysis of newly synthesized NLO material ethyl4‐(3‐(1,3‐dimethyl‐1H‐pyrazole‐5‐carboxamido) phenyl)‐ 1,2,3,4‐tetrahydro‐6‐methyl‐ 2‐oxopyrimidine‐5‐carboxylate was made using TD‐DFT calculations .…”

Section: Introductionmentioning

confidence: 99%

Anisotropic Nonlinear Optical and Optical Limiting Studies of an Ethylenediamminium Picrate Crystal with Femtosecond Excitation

Chandrasekar¹,

Rajan²,

Soma

et al. 2020

ChemistrySelect

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Femtosecond laser excitation (800 nm, ∼150 fs, 80 MHz) induced anisotropic nonlinear optical behaviour and optical limiting action of ethylenediamminium picrate (EDAPA) crystal along two prominent orientations (2 0 0) and (1 1 1) was studied using the Z‐scan technique. EDAPA exhibited reverse saturable type nonlinear absorption ascribed to two‐photon absorption (2PA) process and self‐defocusing based on nonlinear refraction. Intensity dependent nonlinear absorption studies portray the 2PA coefficient is independent of the peak intensity of excitation. Frontier molecular orbitals studies revealed the non‐availability of real states at laser excitation (1.55 eV) and the measured energy gap of 3.18 eV avails the energy states for simultaneous absorption of two photons involving virtual states leading to the occurrence of genuine 2PA. In addition, using molecular electrostatic potential (MEP) analyses polarizability (5.30×10−24 esu) and dipole moment (7.317 Debye) were calculated using the density functional theory. A variation in the NLO coefficients with respect to orientation of excitation arises due to the anisotropy of the crystal. EDAPA crystal along (1 1 1) orientation has high laser damage threshold (9.1 GW/cm2) and low optical limiting threshold (24.36 μJ/cm2) and thus the wide dynamic range make it a preferred candidate towards laser safety devices for high repetition rate ultrashort laser pulse excitation.

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The second-order nonlinear optical properties of novel triazolo[3,4-b] [1, 3, 4] thiadiazole derivative chromophores using DFT calculations

Waddar,

Parne,

Gandi

et al. 2023

Struct Chem

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

Cited by 10 publications

References 45 publications

Linear and NLO Properties of Functional Group and Position Isomers of Azo and Azomethine: Comparative Photophysical‐Electrochemical Properties, Z‐Scan and DFT Studies

Linear and NLO Properties of Functional Group and Position Isomers of Azo and Azomethine: Comparative Photophysical‐Electrochemical Properties, Z‐Scan and DFT Studies

Anisotropic Nonlinear Optical and Optical Limiting Studies of an Ethylenediamminium Picrate Crystal with Femtosecond Excitation

The second-order nonlinear optical properties of novel triazolo[3,4-b] [1, 3, 4] thiadiazole derivative chromophores using DFT calculations

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