Nonlinear optical activity of imino-dyes with furan, thiophene or thiazole moieties as π-conjugated bridge: a computational investigation

Zaitri, Lamia Kara; Mekelleche, Sidi Mohamed

doi:10.1080/00268976.2020.1761471

Cited by 7 publications

(5 citation statements)

References 41 publications

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“…(1) e soils used for this simulation analysis are the foundation pit soils of a station on the Yushu Expressway (Gongyu Expressway) in the plateau permafrost area. e length of the foundation pit is 234.7 m, the width of the standard section is 20.7 m, the buried depth of the bottom plate is about 17.74-19.25 m, and the buried depth of the Fushi is 3.9 m. e ground depth of the test soil sample is about 7-9 m. e soil sample taken from the foundation pit will be exposed to the sun, crushed, and screened, and a variety of soil samples will be selected as the frozen soil for the static and dynamic strength and dynamic parameter tests and the dynamic characteristics tests of the model pile foundation in the subsequent frozen soil environment [20][21][22][23][24][25][26].…”

Section: Source Of Simulation Data and Experimental Environment Settingsmentioning

confidence: 99%

Seismic Response and Nonlinear Mechanical Characteristics of Bridge Pile Foundation in Yushu Permafrost Area

Liu

2022

Shock and Vibration

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In order to analyze the application effect of bridge pile foundation in Yushu permafrost area, this paper uses the research methods of theoretical analysis, model testing, and numerical simulation to collect soil samples in the Yushu area, study various indicators of frozen soil, simulate different frozen soil foundations in the Yushu area, and study different seismic waves under the influence of different temperatures. The seismic response mechanism of bridge pile foundations in the Yushu permafrost region under the influence of loading mode, soil material, and single pile in different permafrost regions is analyzed, and the dynamic response and mechanical nonlinear characteristics of displacement and deformation under different seismic forces are obtained. The simulation results show that under the influence of different temperatures, different seismic wave loading methods, and different soil quality single piles, the bridge pile foundation in the Yushu permafrost area has obvious seismic response laws and obvious mechanical nonlinear characteristics. Under the influence of permafrost material, most single piles have response coefficients of between 0 and 1.

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Section: Source Of Simulation Data and Experimental Environment Settingsmentioning

confidence: 99%

Seismic Response and Nonlinear Mechanical Characteristics of Bridge Pile Foundation in Yushu Permafrost Area

Liu

2022

Shock and Vibration

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“…Indeed, one can find that the λabs of D3-D8 show bathochromic shifts compared to their parent compound D1. The TD-CAM-B3LYP(M06-2X) λabs of D3-D8 have bathochromic shifts of 1(11), 17 (20), 32(40), 5 (14), 44(55) and 42(54) nm compared with that of the parent compound D1, respectively (Figure 4). So, when the spacer becomes longer, the delocalizability of the central chain is improved by adding π-electrons which allows more efficient CT and accordingly larger btot values.…”

Section: Uv-vis Absorption Spectramentioning

confidence: 99%

“…Numerous experimental and theoretical studies carried out over the past few decades have shown that optimal molecular hyperpolarizabilities can be achieved by tuning the electronic nature and length of the π-conjugated linker [14,15] and/or the strength of the attached donor/acceptor electron groups [16]. In particular, the relationship between structure and property indicates that the molecular hyperpolarizability depends on the π-system building blocks, such as (hetero)aromatic rings and double-bonded fragments [9].…”

Section: Introductionmentioning

confidence: 99%

DFT and TD-DFT study on quadratic NLO response and optoelectronic activity in novel Y-shaped imidazole-based push-pull chromophores

Zaitri

Mekelleche

2021

J Mol Model

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A theoretical analysis of a series of imidazole-based Y-shaped chromophores, D1-D8, is performed in order to investigate their non(linear) optical, fluorescence, and charge-transport properties. The calculations have been carried out employing DFT and TD-DFT methods at CAM-B3LYP and M06-2X levels of theory. FMO analysis reveals that in ground state, highest occupied molecular orbital is localized on the 4,5-dimethylanilino donor moiety and imidazole core while lowest unoccupied molecular orbital spreads on p-linker and nitro acceptor moieties. Vertical absorption and fluorescence transitions are characterized as intramolecular charge transfer and maximum absorption and fluorescence wavelengths show that by changing the p-bridge to the imidazole C2, we can tune fluorescence color from cyan to orange. Calculated (hyper)polarizabilities show that elongation of πlinker by polarizable subunits, such as double bonds or heteroaromatic rings, increases significantly the nonlinear response and shifts the charge-transfer band bathochromically. Calculated reorganization energies indicate that the studied compounds are hole-transporting materials rather than electron-transporters. Interestingly, D7 and D8, with higher hyperpolarizabilities, are predicted to be potent candidates for NLOdevices while D5 and D8 molecules are expected to be promising candidates for luminescent materials and good hole-transport materials for organic light emitting diodes.

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“…On the other hand, recent theoretical and experimental studies showed that proper involvement of thiophene, pyrrole, and furan rings in the chromophore backbone may bring organic materials with advanced properties. [14][15][16][17][18][19][20][21][22][23][24][25][26][27][28][29][30][31] Despite their popularity as auxiliary donors, [32] a combination of five-membered heterocyclic and mesomeric donors has been practically realized only on thiophene. [33][34][35] Pyrrole or furan π-linkers with appended alkoxy or amino mesomeric donors are scarce.…”

Section: Introductionmentioning

confidence: 99%

“…Other basic five‐membered heteroaromatics such as pyrrole and furan are generally less employed in D‐π‐A molecules, mostly due to their lower polarizability and chemical instability. On the other hand, recent theoretical and experimental studies showed that proper involvement of thiophene, pyrrole, and furan rings in the chromophore backbone may bring organic materials with advanced properties [14–21,22–31] . Despite their popularity as auxiliary donors, [32] a combination of five‐membered heterocyclic and mesomeric donors has been practically realized only on thiophene [33–35] .…”

Section: Introductionmentioning

confidence: 99%

Small Heterocyclic D‐π‐D‐π‐A Push‐Pull Molecules with Complex Electron Donors

et al. 2021

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A large series of small push-pull chromophores based on electron-withdrawing N,N'-dibutylthiobarbituric acid has been designed and successfully synthesized. The electron donating part involves common mesomeric donors such as methoxy, N,N-dimethylamino, N,N-diphenylamino, and piperidin-1-yl groups. Five-membered heteroaromatics, namely thiophene, Nmethylpyrrole, and furan have been employed as electron rich π-linkers and auxiliary donors. Structural analogues bearing aromatic 1,4-phenylene linker were also synthesized for comparison. Fundamental thermal and optoelectronic properties were studied by differential scanning calorimetry, cyclic voltammetry, and absorption spectroscopy. Thorough structureproperty relationships were elucidated, focusing mostly on type of the used π-linker and donor. All experimental conclusions are corroborated by theoretical calculations. The study has shown that a complex donor moiety may be built by properly combining mesomeric and auxiliary donors. Whereas strong mesomeric donor (amino) suppresses the donating effect of auxiliary donors/π-linkers, a combination of weak donor (methoxy) appended at a five-membered heterocycle pronounces the donating ability of the latter.

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Nonlinear optical activity of imino-dyes with furan, thiophene or thiazole moieties as π-conjugated bridge: a computational investigation

Cited by 7 publications

References 41 publications

Seismic Response and Nonlinear Mechanical Characteristics of Bridge Pile Foundation in Yushu Permafrost Area

Seismic Response and Nonlinear Mechanical Characteristics of Bridge Pile Foundation in Yushu Permafrost Area

DFT and TD-DFT study on quadratic NLO response and optoelectronic activity in novel Y-shaped imidazole-based push-pull chromophores

Small Heterocyclic D‐π‐D‐π‐A Push‐Pull Molecules with Complex Electron Donors

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