Enhanced NLO activity of organic 2-methyl-5-nitroaniline crystal: Experimental and computational investigation with and without silver addition

John, Jerin Susan; Sajan, D.; Prabukanthan, P.; Philip, Reji; Joy, Nithin

doi:10.1016/j.optlastec.2019.01.014

Cited by 23 publications

(6 citation statements)

References 49 publications

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“…2-Methyl-5-nitroaniline (2Me5NA) is an isomer of the first organic compound (H2Me4NA) for which the second harmonic generation (SHG) was discovered (Levine et al, 1979). Many nitroaniline derivatives have been investigated as potential nonlinear optical materials (Panunto et al, 1987;Senthil et al, 2009;John et al, 2019). Since nitroanilines contain an amino group, they behave as Brønsted bases and, therefore, their various salts can be easily synthesized.…”

Section: Introductionmentioning

confidence: 99%

Structural, theoretic and spectroscopic analysis of 2-methyl-5-nitroaniline salts with various inorganic acids

Medviediev

Daszkiewicz

2019

Acta Crystallogr Sect B

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Crystal structures of six new salts of 2‐methyl‐5‐nitroaniline with inorganic acids [(H2Me5NA)Br, (H2Me5NA)I, (H2Me5NA)NO3, (H2Me5NA)Cl, (H2Me5NA)HSO4 and (H2Me5NA)I3·0.5H2O] are determined by single‐crystal X‐ray diffraction. The most important hydrogen‐bonding patterns are formed by the ammonio group and respective anions composing 1D or 2D networks. The patterns are analysed using the graph‐set approach and mathematical interrelations between graph‐set descriptors are shown for comparative purposes. Analysis of IR spectra enables the strength of hydrogen bonds in the crystals to be assessed. The frequency of N—H and O—H stretching vibrations and NH3 group libration indicates that the strongest hydrogen bonds are present in (H2Me5NA)HSO4, whereas the weakest ones occur in (H2Me5NA)I3·0.5H2O. Hirshfeld surface analysis reveals that apart from obvious N—H…anion hydrogen bonds, the molecules are also connected to each other by exclusive C—H…ONO2 interactions. The opposite occurs in the crystal structure of 2‐methyl‐4‐nitroaniline salts, where a variety of ONO2…π(N)NO2 non‐hydrogen bonding interactions are observed.

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Section: Introductionmentioning

confidence: 99%

Structural, theoretic and spectroscopic analysis of 2-methyl-5-nitroaniline salts with various inorganic acids

Medviediev

Daszkiewicz

2019

Acta Crystallogr Sect B

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“…The NLO activity of the single crystal of 2-methyl-5-nitroaniline was calculated with and without the doping of the silver nanoparticles [21]. The nonlinear transmittance of 72% and 92% for 2-methyl-5-nitroaniline without silver nanoparticles and with nanoparticles was obtained [21]. The NLO activity of the pyrene with a silver solution was reported by U. R. Felscia [22].…”

Section: Introductionmentioning

confidence: 94%

“…The nonlinear transmittance of 60% was obtained for 4-[(E)-2- (2,4, ethylidene] benzonitrile+silver clusters and was employed for the applications of optical limiting as well as green light emitting diode [20]. The NLO activity of the single crystal of 2-methyl-5-nitroaniline was calculated with and without the doping of the silver nanoparticles [21]. The nonlinear transmittance of 72% and 92% for 2-methyl-5-nitroaniline without silver nanoparticles and with nanoparticles was obtained [21].…”

Section: Introductionmentioning

confidence: 99%

Nonlinear optical response of silver trimer adsorbed para-aminobenzoic acid: A DFT study

Lakhera,

Devlal,

Rana

2023

Phys. Scr.

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The reported study is motivated by our previously done experimental demonstration of the optical limiting behavior of para-aminobenzoic acid and enhanced nonlinear optical responses of compounds with Ag3 nanoparticle complex. The present study is a theoretical insight into the nonlinear optical responses of para-aminobenzoic acid adsorbed with Ag3 trimer. The enhancement in the optical nonlinearity of the para-aminobenzoic acid after the adsorption of the silver trimer (Ag3) was accounted for in the present study. The density functional theory was used to establish the occurrence of the intra and intermolecular charge transfer between the donor and acceptor moieties of the para-aminobenzoic acid and Ag3 trimer. The molecular electrostatic potential surface and inter-fragment charge transfer analysis were used to establish the donor nature of the Ag3 trimer, amino group, and acceptor of the carboxyl group. The absorption spectra and Fourier-transform infrared spectra were used to account for the electronic and vibrational modes. The value of first-order hyperpolarizability of para-aminobenzoic acid and Ag3 complex was observed to increase by six times that of para-aminobenzoic acid. The high value of first-order hyperpolarizability shows the potential nonlinear optical activity of para-aminobenzoic acid adsorbed with Ag3 trimer. The presented study forms a strong base for experimental demonstration of the nonlinear optical activity of the PABA and the silver nanoparticles and the experimental work will be done in the near future for the NLO responses and optical limiting activity of PABA combined with silver nanoparticles.

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“…Nonlinear optical (NLO) materials have received incessant interests during the last few decades. [1,2] So far, numerous experimental and theoretical studies [3][4][5][6][7][8][9][10][11][12][13][14][15][16] have been confirmed a great present interests in NLO responsive molecules owing to their wide potential applications. [17][18][19][20][21][22] The total magnitude of the first static hyperpolarizability (β 0 ) is known as the first order nonlinear optical response coefficient, which can be considered as one of the microscopic parameters of macroscopic NLO materials.…”

Section: Introductionmentioning

confidence: 99%

Enhanced electronic and nonlinear optical responses of C₂₄N₂₄cavernous nitride fullerene by decoration with first row transition metals; A computational investigation

Shakerzadeh

Shabavi

Anota

2020

Applied Organom Chemis

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The electronic (energy gap and work function) as well as electrical properties (dipole moment, polarizability, and first hyperpolarizabilities) of the first-row transition metals decorated C 24 N 24 cavernous nitride fullerene were explored using DFT calculations. The transition metals are decorated at N4 cavity of C 24 N 24 fullerene. According to our spin polarized computations, the most stable spin state monotonically increases to sextet for Mn@C 24 N 24 and thereafter dropped off gradually to singlet state for Zn@C 24 N 24 system. The findings demonstrate that transition metals can remarkably decrease the HOMO-LUMO energy gap and work function values up to 63% and 21% of bare C 24 N 24 , respectively. As can be seen, when the Sc and Ti metals are located above the N4 cavity of fullerene, systems of enhanced static hyperpolarizabilities (β 0) are delivered. These findings might provide an effective strategy to design high performance eletcro-optical materials based on carbonnitride fullerene.

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Enhanced NLO activity of organic 2-methyl-5-nitroaniline crystal: Experimental and computational investigation with and without silver addition

Cited by 23 publications

References 49 publications

Structural, theoretic and spectroscopic analysis of 2-methyl-5-nitroaniline salts with various inorganic acids

Structural, theoretic and spectroscopic analysis of 2-methyl-5-nitroaniline salts with various inorganic acids

Nonlinear optical response of silver trimer adsorbed para-aminobenzoic acid: A DFT study

Enhanced electronic and nonlinear optical responses of C₂₄N₂₄cavernous nitride fullerene by decoration with first row transition metals; A computational investigation

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Enhanced NLO activity of organic 2-methyl-5-nitroaniline crystal: Experimental and computational investigation with and without silver addition

Cited by 23 publications

References 49 publications

Structural, theoretic and spectroscopic analysis of 2-methyl-5-nitroaniline salts with various inorganic acids

Structural, theoretic and spectroscopic analysis of 2-methyl-5-nitroaniline salts with various inorganic acids

Nonlinear optical response of silver trimer adsorbed para-aminobenzoic acid: A DFT study

Enhanced electronic and nonlinear optical responses of C24N24cavernous nitride fullerene by decoration with first row transition metals; A computational investigation

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Enhanced electronic and nonlinear optical responses of C₂₄N₂₄cavernous nitride fullerene by decoration with first row transition metals; A computational investigation