NLO properties of ester containing fluorescent carbazole based styryl dyes – Consolidated spectroscopic and DFT approach

Rajeshirke, Manali; Sekar, Nagaiyan

doi:10.1016/j.optmat.2017.12.035

Cited by 40 publications

(12 citation statements)

References 62 publications

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“…The values of α, β and γ obtained from DFT were compared with solvatochromic data and are shown in ( Supplementary information Figure S18‐S19 ) using B3LYP, BHHLYP and CAM−B3LYP functionals at 6–31 G(d) basis set. The conclusion got by CAM−B3LYP is found to be in good agreement with the solvatochromicα, β and γ data and are found to be more precise in predicting the polarizability (α), first‐order hyperpolarizability (β) and second‐order hyperpolarizability(γ) …”

Section: Resultssupporting

confidence: 69%

Pyrene Based NLOphoric D‐π‐A‐π‐D Coumarin‐Chalcone and Their Red Emitting OBO Difluoride Complex: Synthesis, Solvatochromism, Z‐scan, and Detailed TD‐DFT Studies

Yadav

Erande

Sreenath³

et al. 2019

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NLOphoric D-π-A-π-D coumarin chalcone 5 and their BF 2 complex 6 were designed, synthesized and characterized through Mass, 13 C-NMR, and 1 H-NMR analysis. Their Photophysical properties are extensively studied in solvents of different polarity. On BF 2 complexation of coumarin chalcone shows highly red shift in absorption and emission spectra compared to uncomplexed coumarin chalcone. Positive solvatochromism observed which is well supported by linear and multilinear regression analysis. For BF 2 complexed coumarinchalcone 6 the solvent dipolarity (C SdP ) is the main factor responsible for slightly red shift in absorption spectra, and also for the highly red-shift in emission spectra. Frontier molecular orbital, molecular electrostatic potential and Generalized Mulliken-Hush analysis revealed intramolecular charge transfer in these compounds. Nonlinear optical (NLO) properties for compounds 5 and 6 were studied by solvatochromic and computational method. The linear polarizability (α), first-order hyperpolarizability (β) and second-order hyperpolarizability (γ) of compounds were studied by the time dependent density functional theory using three different functionals namely B3LYP, BHHLYP and CAMÀ B3LYP with the 6-31 G (d) basis set. BF 2 complexed compound 6, show higher values for α e + α v as well as β e + β v compared to compound 5. Third order nonlinear optical susceptibility (χ (3) ) of these compounds obtained by Zscan analysis. Third-order (χ (3) ) non-linear optical properties of BF 2 complexed coumarin-chalcone 6 were observed to be several times higher than those of the uncomplexed coumarinchalcone 5 these justify the design approach.[a] S.

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Section: Resultssupporting

confidence: 69%

Pyrene Based NLOphoric D‐π‐A‐π‐D Coumarin‐Chalcone and Their Red Emitting OBO Difluoride Complex: Synthesis, Solvatochromism, Z‐scan, and Detailed TD‐DFT Studies

Yadav

Erande

Sreenath³

et al. 2019

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“…Positive solvatochromism of up to 70 nm was observed for all three compounds from nonpolar to polar solvents suggesting that dielectric constant and refractive index of the solvents play an important role to observe bathochromically shifted emissions. Hence, we have plotted graphs of Lippert Mataga and Mac Raeplot in which Lippert Mataga or Mac‐Rae function verses Stokes shift values were plotted to check the relationship of these functions with Stokes shift . As Lippert‐Mataga represents solely solvent‐solvent interaction while in the Mac‐Rae equation solute‐solvent interaction also included, while for Weller and Rettig plot emission values were used values for regression constant were observed around 0.7‐0.8 which indicates that compounds show active charge transfer takes place from donor to acceptor.…”

Section: Resultsmentioning

confidence: 99%

“…by using the equation given in reference. [52,[68][69][70] As expected biscoumarin triphenylamine derivative, MHDC shows compara-tively higher values for σ 2PA than its monocoumarin counterparts which can be attributed to its extended conjugation and strong accepting coumarin units.…”

Section: Two Photon Absorption Cross Section (σ 2pa ) Of Compoundsmentioning

confidence: 99%

Coumarin and Hydroxyl Decorated Viscosity Sensitive Triphenylamine Derivatives: Synthesis, Photophysical Properties, Viscosity Sensitivity, TD‐DFT, and NLO Properties

2019

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Three novel hydroxyl substituted and triphenylamine sidearm coumarin decorated molecules were prepared to examine the effect of adjacent hydroxyl substituent as well as coumarin units on the photophysical linear and nonlinear optical properties. Both hydroxyl function adjacent to the phenyl ring and extra coumarin unit is attributed to the red shifted absorption (435‐487 nm) and emission (496‐578 nm) compared to the plain triphenylamine based coumarin derivatives. Positive solvatochromism around 70 nm was observed in solvents with different polarity polarities and it is reinforced by solvent polarity plots and multilinear regression study. Very high viscosity induced emission enhancement (5.7 – 8.2 fold) was observed for in ethanol/polyethylene glycol‐400 system, highlighting their capability to act as efficient fluorescent molecular rotors (FMRs). The nonlinear optical properties were investigated by solvatochromism as well as a computational method using B3LYP 6–311++G (d, p) basis set. All these compounds exhibited large magnitudes of first order (65‐208x10 −30e.s.u) and second order (560‐2120x10 −36e.s.u) hyperpolarizability.

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“…Currently, the quantum chemical calculations are applied to organic and inorganic molecules or complexes that have the electron delocalization in order to assess their the non‐linear optical tendency of them. Table presents the NLO tensors of the (±)‐1,2‐dehydroaspidospermidine, and all of the calculated data, including all NLO tensors of the compound, are presented in Table S7.…”

Section: Resultsmentioning

confidence: 99%

A DFT Investigation on the Structure, Spectroscopy (FT‐IR and NMR), Donor‐Acceptor Interactions and Non‐Linear Optic Properties of (±)‐1,2‐Dehydroaspidospermidine

Uludag

Serdaroğlu

2019

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In this study, (±)‐1,2‐Dehydroaspidospermidine was analyzed by elemental analysis, 1H and 13C NMR, and FT‐IR spectra. Also, because the starting geometry is essential to evaluate the structural, electronic, and spectral properties of this compound, we used the potential energy surface (PES) scan by the B3LYP/6‐31G(d,p) hybrid functional to determine the stable structures of the (±)‐1,2‐Dehydroaspidospermidine. Thus, three stable conformations of the compound were used in all of the electronic and spectroscopic simulations performed by the M06‐2X, G96LYP, and B3LYP functionals at the 6–311++G(d,p) basis set in a vacuum and chloroform. After the observed and simulated FT‐IR and NMR data were compared, the second order perturbative theory in the NBO (Natural Bond Orbital) basis was used to interpret the critical donor‐acceptor interactions; the dominant contribution to the lowering of the second order energy for all conformers was the π→ π* and σ→ π* interactions. Also, we used both NLO (Non Linear Optic) and FMO (Frontier Molecular Orbital) analyses to investigate the non‐linear optical property and the biochemical reactivity of the compound. The results of this work demonstrated that the compound has an available non‐linear optical property (β=6.62 x 10−30 esu) that can be used in optoelectronic technology, and, besides, it has biological activity because of its strong intramolecular interactions.

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NLO properties of ester containing fluorescent carbazole based styryl dyes – Consolidated spectroscopic and DFT approach

Cited by 40 publications

References 62 publications

Pyrene Based NLOphoric D‐π‐A‐π‐D Coumarin‐Chalcone and Their Red Emitting OBO Difluoride Complex: Synthesis, Solvatochromism, Z‐scan, and Detailed TD‐DFT Studies

Pyrene Based NLOphoric D‐π‐A‐π‐D Coumarin‐Chalcone and Their Red Emitting OBO Difluoride Complex: Synthesis, Solvatochromism, Z‐scan, and Detailed TD‐DFT Studies

Coumarin and Hydroxyl Decorated Viscosity Sensitive Triphenylamine Derivatives: Synthesis, Photophysical Properties, Viscosity Sensitivity, TD‐DFT, and NLO Properties

A DFT Investigation on the Structure, Spectroscopy (FT‐IR and NMR), Donor‐Acceptor Interactions and Non‐Linear Optic Properties of (±)‐1,2‐Dehydroaspidospermidine

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