Theoretical and experimental investigations of nitropyrene on silver for nonlinear optical and metal ion sensing applications

Felscia, U. Reeta; Sankar, Pranitha; Philip, Reji; Mary, M. Briget

doi:10.1016/j.matchemphys.2019.122466

Cited by 9 publications

(4 citation statements)

References 33 publications

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“…The computed absorption spectra of the PD was used for deriving the radiative property of the molecule. The radiative lifetime (τ) was computed by below given formula [48]:…”

Section: Nlo Analysismentioning

confidence: 99%

“…The study aims to establish the intensified NLO activity of the PD molecule after the adsorption of the silver (Ag3) and gold (Au3) metal nanoclusters. As the initial nucleation stage of silver and gold nanoparticle is the formation of the trimers (Ag3 and Au3) [25,26] and numerous researches reporting adsorption studies of Ag3 nanocluster has been accounted in the literature with tremendous rise in the NLO activities [27][28]. The NLO activities of inorganic complexes of group III phosphide nanoclusters were demonstrated using computational aids by Ullah and his team [29].…”

Section: Introductionmentioning

confidence: 99%

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Influence of adsorption of gold and silver nanoclusters on structural, electronic, and nonlinear optical properties of pentacene-5,12-dione: a DFT study

2023

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The present study deals with the investigation of the change in the hyperpolarizability of Pentacene-2,5-dione (PD) on the introduction of the gold (Au) and silver (Ag) nanoclusters using the density functional theory (DFT). The involvement of the nanoclusters induces the intramolecular interactions, which is confirmed by the electrostatic potential plot and Mulliken charge distribution. The process of adsorption of metal clusters on the surface of PD is investigated by absorption spectra and the Raman spectra analysis. The global reactivity parameters validate a hike in the reactivity of the PD after the adsorption of Ag3 and Au3 nanoclusters. The study reported extraordinary enhancement in the hyperpolarizability of the metal nanoclusters adsorbed complexes. The high value of hyperpolarizability for PD-Ag3 (184.22×10 -30 esu) and PD-Au3 (2057.26×10 -30 esu) validates their applications in highly efficient NLO devices. The statistical calculation of radiative lifetime and light-harvesting efficiency reveals that probe PD can fruitfully contribute to the development of photo luminescent material and photosensitizer dye in dye synthesized solar cells.

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“…The computed absorption spectra of the PD was used for deriving the radiative property of the molecule. The radiative lifetime (τ) was computed by below given formula [48]:…”

Section: Nlo Analysismentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Influence of adsorption of gold and silver nanoclusters on structural, electronic, and nonlinear optical properties of pentacene-5,12-dione: a DFT study

2023

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“…This has elevated the interest of the researchers in developing the organic NLO materials. Pyrenes [12], pyrrolidine [13], pyrazine [14], succinimide [15], anthracenes [16], quinones [17], curcumins [18], creatininium [19], azines [20], pyrrole [21], etc., are a few categories of the organic compounds that had been widely worked upon in the past few years. Apart of this, NLO activities of the plant-derived compounds like curcumin [18], clitorin [22], carotenoid [23], coriandrum [24], cyclea peltate [25], were also established using the density functional theory (DFT) approach.…”

Section: Introductionmentioning

confidence: 99%

Investigation of the electronic and optical activity of halogen-substituted 2-nitrotoulene by density functional theory

2023

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The enhancement of NLO activity of the 2-nitrotoulene (2NT) after the substitution of the halogens (F, Cl, Br and I) at the para position of the benzene ring was reported in the paper. All the computational details were mentioned using density functional theory with B3LYP/6-311G basis set. The engagement of the electrophilic and nucleophilic regions in molecules was established using counter plots. Mulliken charge analysis and frontier molecular orbital parameters laid the high chemical reactivity of 2NT molecule after the substitution of F, Cl, Br, and I. Electronic properties were analyzed by computing absorption and emission spectra using time-dependent density functional theory. The Higher Raman intensity modes and higher absorbance intensity curve for iodine substituted 2NT (2NT-I) highlighted the highest reactivity.The lowest band gap was reported for 2NT-I (4.03 eV) that better correlates with the charge and spectral ndings. The polarizability parameters set a fair comparison between the NLO activities of the molecules.2NT-I has the highest values of polarizability parameters among the other molecules.

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Section: Introductionmentioning

confidence: 99%

Investigation of the Electrical and Optical Activity of Halogen-substituted 2- nitrotoulene by Density Functional Theory

Lakhera

Rana

Devlal

2022

Preprint

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The enhancement of NLO activity of the 2-nitrotoulene (2NT) after the substitution of the halogens (F, Cl, Br and I) at the para position of the benzene ring was reported in the paper. All the computational details were mentioned using density functional theory with B3LYP/6-311G basis set. The engagement of the electrophilic and nucleophilic regions in molecules was established using counter plots. Mulliken charge analysis and frontier molecular orbital parameters laid the high chemical reactivity of 2NT molecule after the substitution of F, Cl, Br, and I. Electronic properties were analyzed by computing absorption and emission spectra using time-dependent density functional theory. The Higher Raman intensity modes and higher absorbance intensity curve for iodine substituted 2NT (2NT-I) highlighted the highest reactivity. The lowest band gap was reported for 2NT-I (4.03 eV) that better correlates with the charge and spectral findings. The polarizability parameters set a fair comparison between the NLO activities of the molecules. 2NT-I has the highest values of polarizability parameters among the other molecules.

show abstract

Theoretical and experimental investigations of nitropyrene on silver for nonlinear optical and metal ion sensing applications

Cited by 9 publications

References 33 publications

Influence of adsorption of gold and silver nanoclusters on structural, electronic, and nonlinear optical properties of pentacene-5,12-dione: a DFT study

Influence of adsorption of gold and silver nanoclusters on structural, electronic, and nonlinear optical properties of pentacene-5,12-dione: a DFT study

Investigation of the electronic and optical activity of halogen-substituted 2-nitrotoulene by density functional theory

Investigation of the Electrical and Optical Activity of Halogen-substituted 2- nitrotoulene by Density Functional Theory

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