Strong enhancement of NLO response of methyl orange dyes through solvent effects: A sequential Monte Carlo/DFT investigation

Manzoni, Vinícius; Modesto-Costa, Lucas; Nero, Jordan Del; Andrade-Filho, Tarciso; Gester, Rodrigo

doi:10.1016/j.optmat.2019.05.018

Cited by 43 publications

(14 citation statements)

References 51 publications

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“…Both static and dynamic (for incident wavelengths of 1907, 1460, 1340, and 1064 nm) responses were evaluated. Some literature reports [64][65] show that the solvent effect on the β HRS is important. Thus, four solvents with different dielectric constants, namely trichloromethane (ε = 4.8), dichloromethane (ε = 8.9), methanol (ε = 32.6), and DMSO (ε = 48.9), were considered when calculating the β HRS .…”

Section: Static First Hyperpolarizabilities Of Gy[n]à (Ch=ch)mentioning

confidence: 99%

Effective Enhancement of the Second‐Order Nonlinear Optical Responses of Graphynes by Introducing π‐Conjugated Chains with Donor/Acceptor Groups

2021

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Using density functional theory calculations, we have analyzed second-order nonlinear optical (NLO) properties of a series of 1À 6, 9, 12). This type of modification can induce evident electron transfer between the graphyne and conjugated chain and decrease the transition energy, resulting in the system exhibiting a large static first hyperpolarizability (β 0 ). The β 0 values of the GY[n]À (CH=CH) m À NH 2 /NO 2 show a monotonously increasing trend with lengthening the À (CH=CH) m À NH 2 /NO 2 chain from m = 1 to 12. Further, the NO 2 -modified system has a higher β 0 value than the corresponding NH 2 -modified system with the same π-conjugated length. Compared with the singlemodified GY[1], the À (CH=CH) m À NH 2 /NO 2 co-modified GY[1] systems exhibit better NLO responses. For GY-[n]À (CH=CH) m À NO 2 , when m = 1À 4, the β 0 value increases with increasing the size of graphyne, while for m = 5, 6, 9, 12, the varying order is reversed. Solvent and frequency dispersion effects are also analyzed. The polarizable environment has a significant influence on hyper-Rayleigh scattering first hyperpolarizability (β HRS ).

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Section: Static First Hyperpolarizabilities Of Gy[n]à (Ch=ch)mentioning

confidence: 99%

Effective Enhancement of the Second‐Order Nonlinear Optical Responses of Graphynes by Introducing π‐Conjugated Chains with Donor/Acceptor Groups

2021

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“…Oudar two‐level model equations were applied to investigate NLO characteristics using solvatochromic data . Using the solvatochromic outputs, we have evaluated the α xx or α CT (“linear polarizability”), β xx or β CT (“first‐order” hyperpolarizability), and “second‐order” hyperpolarizability, denoted as 〈 γ 〉 SD (solvatochromic descriptor) . The complete theory and equations used to evaluate “linear first‐order polarizability” ( α xx or α CT ), “first‐order hyperpolarizability” ( β xx or β CT ), and “second order hyperpolarizability” (〈 γ 〉 SD ) are produced in Equation SI 3.…”

Section: Nonlinear Optical (Nlo) Propertiesmentioning

confidence: 99%

“…In order to investigate the above said relationship, one has to analyze structural features of organic compounds viz. dipole moment ( μ ), electronic polarizability ( α ), mean first hyperpolarizability ( β o ), and second‐order hyperpolarizability ( γ ) .…”

Section: Introductionmentioning

confidence: 99%

Experimental and theoretical investigation of linear and nonlinear optical properties of ethyl‐3‐hydroxy‐2‐napthoate azo dyes by solvatochromic, computational aspects, and Z‐scan technique

Yadav

Taware

Sreenath³

et al. 2020

J of Physical Organic Chem

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To investigate the effect of substituents in azo dyes on their nonlinear optical properties, four azo dyes were synthesized using ethyl‐3‐hydroxy‐2‐naphthoate as a coupler and characterized. The polarizability (α) and hyperpolarizability (β and γ) constants were determined by using solvatochromic and computational method. A group of global hybrid and range seperated hybrid functionals having different Hartree‐Fock exchange percentage were used to evaluate the NLO properties. The functional ωB97 and ωB97XD performed better in the determination of polarizability (α) and hyperpolarizability (β and γ), respectively. The observed results for polarizability and hyperpolarizability parameters were supported by highest occupied molecular orbital‐lowest unoccupied molecular orbital (HOMO‐LUMO) energy gap, Hammett‐coefficient (σ), excited‐state coefficients (σex), and hyper‐hardness (Γ) values. Third‐order NLO properties were analyzed by using Z‐scan technique. The –OCH3 substituted dye 4d shows higher value of molecular susceptibility (χ(3)), polarizability (α), and hyperpolarizability (β and γ) parameters among the studied azo dyes. They are likely to have the potential applications in optoelectronics and photonics.

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“…[21][22][23] From a fundamental point of view, understanding the electronic transitions in highly conjugated organic compounds is still a timely topic due to the rich phenomenology associated with intramolecular charge transfer (ICT), [24][25][26] thermal, 27 and solvatochromic effects. 7,28,29 Over the past decades, several studies have been devoted to the characterization of the emission and electronic properties of compounds based on 1-(dimethylamino)-naphthalene-5sulfonyl, [30][31][32][33][34][35][36][37][38][39][40][41] known as dansyl derivatives. The main reason is that dansyl derivatives tend to exhibit broad emission spectra upon low-intensity UV excitation, 30,31,33 with high quantum yields even under different external conditions.…”

Section: Introductionmentioning

confidence: 99%

Thermal and solvatochromic effects on the emission properties of a thienyl-based dansyl derivative

et al. 2020

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Strong enhancement of NLO response of methyl orange dyes through solvent effects: A sequential Monte Carlo/DFT investigation

Cited by 43 publications

References 51 publications

Effective Enhancement of the Second‐Order Nonlinear Optical Responses of Graphynes by Introducing π‐Conjugated Chains with Donor/Acceptor Groups

Effective Enhancement of the Second‐Order Nonlinear Optical Responses of Graphynes by Introducing π‐Conjugated Chains with Donor/Acceptor Groups

Experimental and theoretical investigation of linear and nonlinear optical properties of ethyl‐3‐hydroxy‐2‐napthoate azo dyes by solvatochromic, computational aspects, and Z‐scan technique

Thermal and solvatochromic effects on the emission properties of a thienyl-based dansyl derivative

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