Experimental and theoretical studies on physicochemical properties of l-leucine nitrate—a probable nonlinear optical material

Adhikari, S.; Kar, Tanusree

doi:10.1016/j.jcrysgro.2012.07.008

Cited by 24 publications

(13 citation statements)

References 28 publications

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“…The second-order susceptibility of an NLO material, χ 2 strongly depends on β eff value. β eff value increases with reduced E g values and increased α values [34]. The molecules were optimized using these two functionals, the BLYP functional is based purely on DFT approximations while the B3LYP is a hybrid of the HF (20%) and DFT methods.…”

Section: Computational Detailsmentioning

confidence: 99%

“…The existence of strong intramolecular charge transfer excitations in a non-centrosymmetric molecule is paramount in explaining their NLO responses [31]. It has been established from literature that the polarizabilities and hyperpolarizabilities of molecules, together with their dipole moments increase as the HOMO-LUMO band gaps decrease [15,16,34]. E g decreases with increasing angle twists; this observation is seen in the dihedral angles (supplementary materials), all molecules are planar i.e.…”

Section: Geometric Parametersmentioning

confidence: 99%

“…Density functional theory (DFT) programs have been employed in calculating molecular polarizabilities and hyperpolarizabilities [19,[31][32][33], either with the finite field approach or with Kohn-Sham method [19,32,33]. The B3LYP exchange correlation, in past and recent times, has been reported to predict and investigate the electronic properties of π-conjugated organic molecules [15,16,34]. Nonetheless, the pure BLYP, although least explored, has been considered as a comparative option to predict molecular behaviours.…”

Section: Introductionmentioning

confidence: 99%

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Structural and solvent dependence on the molecular and nonlinear optical properties of 10-octyl thiophene-based phenothiazine and substituted derivatives – a theoretical approach

Oyeneyin

Adejoro

Ogunyemi

et al. 2018

Journal of Taibah University for Science

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This work presents an investigation on the structural and solvent dependence on the molecular, electronic and nonlinear optical properties of some conjugated organic molecules based on phenothiazine units using quantum chemical calculations with pure BLYP and hybrid B3LYP correlation with a high polar basis set, 6-31G* in the gas-phase and in solutions towards understanding their structure-property relationship. The ground state molecular properties like the frontier orbitals (FMOs) energies, dipole moments (μ), polarizabilities (α), molecular first hyperpolarizabilities (β) were obtained. The results showed that the insertion of substituents enhanced molecular properties like the optical limiting abilities. It was also observed that the energy band gap (E g), derived from the FMOs were reduced while μ, α and β increased. The λ max of the substituted derivatives are higher than the unsubstituted 10-octyl thiophene-based phenothiazine and results obtained are in good agreement with available experimental findings. The substituted derivatives proved to possess better optical responses than the unsubstituted derivative on the basis of the properties analysed.

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Section: Computational Detailsmentioning

confidence: 99%

Section: Geometric Parametersmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Structural and solvent dependence on the molecular and nonlinear optical properties of 10-octyl thiophene-based phenothiazine and substituted derivatives – a theoretical approach

Oyeneyin

Adejoro

Ogunyemi

et al. 2018

Journal of Taibah University for Science

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“…Among these materials, l-leucine is an interesting molecule from both the crystal engineering and supramolecular point of views. The l-leucine based semiorganic crystal has attracted much attention because it has a higher second-harmonic generation efficiency than potassium dihydrogen phosphate (KDP) [19][20][21][22][23][24]. l-Leucinium perchlorate (LLPCl) is a new material, first discovered by Jan Janczak and Genivaldo Julio Perpetuo, which is two times more nonlinear than KDP [25].…”

Section: Introductionmentioning

confidence: 99%

Synthesis, growth and characterization of a nonlinear optical crystal: l-Leucinium perchlorate

Baskaran¹,

Vimalan²,

Anandan³

et al. 2017

Journal of Taibah University for Science

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An amino acid based semiorganic nonlinear optical family single crystal of l-leucinium perchlorate (LLPCl) was grown by the solvent evaporation method at ambient temperature. Good optical quality single crystals up to a size of 6 mm × 5 mm × 3 mm were obtained. The single-crystal XRD analysis shows that the grown crystals have a monoclinic structure. Fourier transform infrared (FTIR) spectral analysis and UV-vis spectral studies were also carried out. Microhardness mechanical studies show that the hardness number (Hv) of a LLPCl single crystal decreases with the load as measured by the Vickers microhardness method. The dielectric properties of the grown crystal were analysed by varying the frequency. Photoconductivity analysis gives the variation of the photocurrent and dark current. The nonlinear optical properties were studied using the Kurtz and Perry powder method and the second harmonic generation efficiency was found to be 2.6 times higher than that of KDP crystals.

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“…One of the essential requirements for a material to exhibit second order optical susceptibilities described by third rank polar tensor is that the crystal should have noncentrosymmetric space group. The research on the synthesis of organic and inorganic complexes increased enormously in the last few years [11][12][13]. Specifically, amino acids and strong inorganic acids are good raw materials to produce semi-organic crystals because amino acid crystals are having good optical properties [14].…”

Section: Introductionmentioning

confidence: 99%

Dielectric and Theoretical Studies on L-histidinium 2-nitrobenzoate NLO Single Crystal

Sagadevan¹

2012

IJAIS

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A nonlinear optical single crystal of L-histidinium 2-nitrobenzoate has been grown by slow evaporation method. The grown crystal was subjected to single crystal X-ray diffraction analysis to confirm that the crystal belongs to the monoclinic system. Dielectric studies reveal that both dielectric constant and dielectric loss decreases with increase in frequency at different temperatures. Some fundamental data such as valance electron plasma energy, Penn gap, Fermi energy and electronic polarizability of the grown crystal were calculated.

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Experimental and theoretical studies on physicochemical properties of l-leucine nitrate—a probable nonlinear optical material

Cited by 24 publications

References 28 publications

Structural and solvent dependence on the molecular and nonlinear optical properties of 10-octyl thiophene-based phenothiazine and substituted derivatives – a theoretical approach

Structural and solvent dependence on the molecular and nonlinear optical properties of 10-octyl thiophene-based phenothiazine and substituted derivatives – a theoretical approach

Synthesis, growth and characterization of a nonlinear optical crystal: l-Leucinium perchlorate

Dielectric and Theoretical Studies on L-histidinium 2-nitrobenzoate NLO Single Crystal

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