Correlating the charge transfer efficiency of metallic sulfa-isatins to design efficient NLO materials with better drug designs

Noreen, Sadaf; Sumrra, Sajjad Hussain

doi:10.1007/s10534-022-00385-6

Cited by 43 publications

(8 citation statements)

References 60 publications

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“…S26 . In vibrational analysis, no imaginary frequency value is observed that confirm the stationary points ( Noreen and Sumrra, 2022 ). The location of frontier orbitals, their energy values and resultant band gap is shown in Fig.…”

Section: Resultsmentioning

confidence: 86%

Preliminary anticancer evaluation of new Pd(II) complexes bearing NNO donor ligands

Hussain,

Zafar

et al. 2024

Saudi Pharmaceutical Journal

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Section: Resultsmentioning

confidence: 86%

Preliminary anticancer evaluation of new Pd(II) complexes bearing NNO donor ligands

Hussain,

Zafar

et al. 2024

Saudi Pharmaceutical Journal

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“…For these types of title dyes to be used in the field of nonlinear optoelectronic investigations, with structural insights [40]. The bridging features leading in hyperpolarizability rise require FT-IR and FT-Raman spectrometric study [41]. When studying hyperpolarizability, the investigated material structural makeup is treated as a distinct dye material structures.…”

Section: Non-linear Optical Responsementioning

confidence: 99%

Structurally modulated D-π-D-A(Semiconductor) anchoring dyes to enhance the tunable NLO response: a DFT/TDDFT quest for new photovoltaic materials

et al. 2022

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In this paper, we show that dyes with anchoring groups and their stability for semiconductor TiO2 surfaces with silyl unit in dye-sensitized solar cells (DSSCs). To investigate the efficacy of DSSCs, Density Functional Theory (DFT) calculations were conducted with novel D-π-D-A(Semiconductor) type dyes with using donors (N,N-dimethylaniline & benzenesulfonate) and a thiophene as π-conjugated spacers, with different semiconductor units as anchoring and electron acceptor units to design dyes (D-1 to D-5). All new Dye as a reference (Ref-D) had been extended with electron acceptor semiconducting units to improve the electronic transmission and increased maximum absorbance (λmax). Their ionization potentials ranged between 2.65-5.31ev which showed their good electron donating nature. The λmax values of dyes D-1 to D-5 were 458-521 nm which had a considerable red shift from Ref-D. The second order NLO response of 134532 Debye-Angstrom -1 was noted for D-2 which had the shortest bandgap. The charge tripping analysis of all the dyes miscible with the Ref-D showed an exclusive shift from HOMO of reference to LUMO of dye. The density of states (DOS) calculations with the illustrative dye D-5 show that electronic transmission from the dye towards the semiconductor was efficient. The inclusion of thiophene as π-conjugated spacer resulted in a significant increase in absorbance peak at 80 nm, which have led the UV ranges to the UV-vis and NIR regions. The DFT computed results offer light upon that design of novel DSSCs with silyl anchoring groups for improved stability and efficiency. The present research is in a kind of prediction to develop new NLO materials with D-π-A design involving semiconductor as anchoring groups to attach with a surface.

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“…Many computational and experimental investigators have focused on materials engineering, thermodynamics, and their chemistry to quest for new and efficient NLO responsive materials [42]. Interdisciplinary efforts to create NLO materials have been initiated as the need for photonic manipulation, harmonic production, frequency melding, and accompanying statistics rises [43]. During present study, the electronic features were used to estimate the amplitude of optical engagements to monitor a sequential linear relationship (polarizability) and nonlinear responses (hyperpolarizabilities).…”

Section: Nlo Responsementioning

confidence: 99%

Efficient and tunable enhancement of NLO performance for indaceno-based donor moiety in A-π-D-π-D-π-A type first DSSC design by end-capped acceptors

et al. 2022

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Using 2,2'-((4-heptyl-4,9,9-trihexyl-4,9-dihydro-s-indaceno[1,2-b:5,6-b']dithiophene-2,7diyl)bis(methanylylidene)bis(3-oxo-2,3-dihydro-1H-indene-1-yl-2-ylidene)dimalononitrile (IDIC) as a starting point, a series of non-fullerene acceptor (NFA) related dyes (IDIC-R1-IDIC-R9) are designed by varying the end capped fluorinated (1-oxo-1H-inden-3yl)propanedinitrile moieties (A1-A6). At the M06 level, DFT and TD-DFT based features, including the 6-31G(d,p) basis set, were created to investigate NLO responses to acceptor modification. For IDIC to IDIC-R a significant reduction of band gap (2.01 eV) was observed all the dyes (IDIC-R1-IDIC-R9) had further reduced band gaps to range between 0.11-2.42. Only IDIC-R3 had higher value that the IDIC-R, demonstrating smaller and bigger levels for and softness properties, and was linked to global reactivity data. Their first ionization potential ranged between the 2.65-7.21 eV to imply that the dyes have strong tendency to lose electrons.The λmax of the dyes ranged between 479-498 nm which were slightly redshifted from the IDIC (476 nm) and IDIC-R (479 nm). NBO analysis showed the S63LP→C61-C62π* with highest stabilization energy of 30.11 kcal/mol. Their electron injection analysis showed that these dyes can be a good anode material against the aluminum and gold electrodes with HIE values range of 6.87-11.49 eV. The intra electronic charge transferring (ICT) process and stability of the title dyes pounds were investigated using frontier molecular orbital (FMO) and natural bond orbital (NBO) research, respectively. For all produced dyes, IDIC-R8 has the highest linear polarizability, and second order hyperpolarizability (βtotal). All the suggested dyes demonstrated possible NLO properties due to their low charge transfer barriers. Scientists would be able to exploit these NLO properties to identify NLO materials for existing applications.

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Correlating the charge transfer efficiency of metallic sulfa-isatins to design efficient NLO materials with better drug designs

Cited by 43 publications

References 60 publications

Preliminary anticancer evaluation of new Pd(II) complexes bearing NNO donor ligands

Preliminary anticancer evaluation of new Pd(II) complexes bearing NNO donor ligands

Structurally modulated D-π-D-A(Semiconductor) anchoring dyes to enhance the tunable NLO response: a DFT/TDDFT quest for new photovoltaic materials

Efficient and tunable enhancement of NLO performance for indaceno-based donor moiety in A-π-D-π-D-π-A type first DSSC design by end-capped acceptors

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