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Growth and study of 4-sulfobenzenaminium potassium dihydrogenphosphate for mechanical, dielectric and photonics applications

Vinoth E., Vetrivel S., Gopinath S., Mullai R. U., Aruljothi R., Suresh T.

Materials Science Poland

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2020

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Vol. 38, No. 4

619--628

EN

This article describes the growth and characterization of 4-sulfobenzenaminium potassium hydrogen phosphate (SPH) sulphanilic acid with potassium dihydrogen phosphate (KDP) doped semi-organic single crystals. The crystal was grown by the slow evaporation method. Examination of the crystalline nature of the sample was carried out by single crystal X-ray diffraction and it confirmed that the sample crystallizes in orthorhombic structure in the centrosymmetric space group P212121. The optical transmittance behavior was tested by UV-Vis spectral analysis. FT-IR spectral investigations have been carried out to indicate the presence of functional groups. The chemical structure of the compound was established by 1H and 13C NMR spectra. The SHG efficiency of the powdered SPH crystal is around 1.7 times that of pure KDP. The grown crystal was stable up to 270 °C as observed from TGA and DTA curves. The microhardness test was carried out to study the load dependency of hardness. The result of this study indicates that SPH crystal is a malleable material. From the hardness values, the stiffness constant and yield strength were calculated. The dielectric response of the novel crystal was studied in the frequency range of 50 Hz to 5 MHz at various temperatures. By employing FE-SEM, the surface morphology and the particle size of the crystal were assessed.

2

Growth and characterization of 4-(((4-aminophenyl)sulfonyl)oxy)-2,3-dihydroxy-4-oxobutanoic acid with Ce3+: for semiorganic nonlinear optical application

Vinoth E., Vetrivel S., Gopinath S., Aruljothi R., Suresh T., Mullai R. U.

Materials Science Poland

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2020

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Vol. 38, No. 4

584--593

EN

This work aims at the growth and characterization of novel semi-organometallic nonlinear optical (NLO) crystal 4-(((4- aminophenyl) sulfonyl) oxy)-2,3-dihydroxy-4-oxobutanoic acid (ASODA) with ammonium ceric (II) sulfate dehydrate (ACS). The crystal 4-(((4-aminophenyl) sulfonyl) oxy)-2,3-dihydroxy-4-oxobutanoic acid with Ce3+ (STA) was grown by slow evaporation solution growth technique using deionized water as a solvent. Crystalline system of the grown STA crystal was identified by a single crystal X-ray diffraction study and confirmed as monoclinic crystalline system with non-centrosymmetric space group P21/C. The powder X-ray diffraction study confirmed the purity and crystallinity of the crystal. The presence of functional groups and hydrogen bonds (–O–H–O–) was confirmed by FT-IR spectroscopy. UV-Vis spectra showed that the grown crystal had a low cutoff wavelength at 219 nm. The position of protons and carbons were determined by structural studies based on NMR technique. The grown crystal was thermally stable up to 130 °C and its melting point was 163 °C. The SHG studies were performed by Quanta Ray Model laser source using Kurtz powder technique. The NLO efficiency of the STA crystal was 0.5 times greater than that of standard KDP. The dielectric constant and dielectric loss of the grown crystal were studied at different temperatures. The surface morphology and the particle size of the crystal were determined by FE-SEM technique. From the mechanical studies, it was found that the grown crystal is a soft material.

3

Density functional theory calculations and Hirshfeld surface analysis of propyl-para-hydroxybenzoate (PHB) for optoelectronic application

Mohankumar V., Karunagaran N., Pandian M. Senthil, Ramasamy P.

Materials Science Poland

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2020

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Vol. 38, No. 3

386--393

EN

The geometries, electrostatic potential, Mulliken charge analysis, Natural Bond Orbital analysis and polarizabilities of propyl-para-hydroxybenzoate were calculated using B3LYP functional with 6-311++G(d,p) basis set. The calculated geometries are well matched with the experimental values. The Mullliken atomic charge analysis shows that the eventual charges are contained in the molecule. The NBO analysis explains the intramolecular charge transfer in the PHB molecule. The bonding features of the molecule were analyzed with the aid of Hirshfeld surface analysis. The frontier molecular orbital analysis showed the charge transfer obtained within the molecule. The calculated hyperpolarizability of the PHB molecule was 6.977E -30 esu and it was 8.9 times that of standard urea molecule.

4

Structure and performance optimization of phenol polyphosphazene grafted by 2,4-dinitroaniline containing small nonlinear optical molecules

Zhang Ying, Li You

Materials Science Poland

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2019

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Vol. 37, No. 4

541--546

EN

Electro-optic (EO) polymers, possessing high EO coefficient and low dielectric constant, are considered to be a new generation of nonlinear optical materials that have great application prospect in photo-communication, information storage, and data processing. The host-guest structure of EO polymers is the most typical one in this field. However, the phase separation during polarization between the host polymer and the guest nonlinear optical molecule (NLO) limits potential applications of the material. To solve the problem, a new synthetic method was designed in this paper. First, 2,4-dinitroaniline was grafted to phenol polyphosphazene by chemical method for polar improvement of the main chain. Then, another small NLO molecule was mixed into the polymer by physical method for further improvement of EO coefficient. The preparation process was studied and the structure of the product was characterized. The effects of different NLO mixing proportions and different polarizing temperatures on EO coefficient were investigated in details. Orientation stability of the sample was tested. Experimental results show that our products possess not only high EO coefficient but also good phase stability, which makes them good candidates for the application in information technology.

5

Effect of dicarboxylic acid dopant on ADP crystal by slow evaporation method

Aarthi J., Gowri S., Sornambal M.

Mechanics and Mechanical Engineering

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2018

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Vol. 22, nr 4

1261--1271

EN

Influence of dicarboxylic acid dopant on growth and characterization of ADP crystal were grown by slow evaporation technique at room temperature. The transparent (ADFU) crystals are yield after a period of 15 days. The X-ray diffraction study reveals that ADFU crystal belongs to tetragonal system. The vibrational modes of grown crystal were confirmed by FTIR spectral analysis. In UV-Vis spectral analysis the absorbance is low than pure ADP which reveals that NLO active of grown crystal is more. The emission spectrum of grown crystal was studied using fluorescence spectral analysis. The nonlinear optical property was analyzed using Kurtz-Perry technique, the SHG effciency of ADFU crystal has much higher than that of pure ADP. The mechanical behavior includes binding nature and strength for the grown crystal was investigated by Vickers microhardness test.

6

Structural, non-linear optical and dielectric properties of LPAHCl-manganese sulphate and cadmium chloride co-crystals

Selvarani K., Mahalakshmi R., Thanuja B.

Materials Science Poland

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2018

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Vol. 36, No. 1

7--13

EN

Co-crystals of L-phenylalanine hydrochloride (LPAHCl) were grown by slow evaporation technique in the presence of manganese sulphate and cadmium chloride. Crystallinity of the grown crystals was confirmed by single crystal X-ray diffraction. Optical transmission spectra showed very high transmittance in the entire visible region. The cut-off wavelength was observed at 250 nm for both the crystals. The optical band gap energy was found to be 4.37 eV and 4.31 eV for the grown co-crystals of LPAHCl with MnSO4 and CdCl2, respectively. The second harmonic generation of the grown crystals was confirmed by Kurtz and Perry powder SHG method and compared with KDP. The frequency dependent dielectric properties of the co-crystals were studied at different temperatures.

7

Investigation on optical, electrical and etching properties of 2-aminopyridinium 4-aminobenzoate: A phase matchable organic single crystal for optoelectronic device applications

Chandra L., Chandrasekaran J., Perumal K., Babu B., Jayaramakrishnan V.

Materials Science Poland

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2017

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Vol. 35, No. 1

126--134

EN

NLO active 2-aminopyridinium 4-aminobenzoate (APAB) single crystals were successfully grown by the standard slow evaporation technique. The crystallinity of the grown crystals was analyzed through X-ray diffraction (XRD) measurements. Fourier transform infrared (FT-IR) spectroscopic studies were also performed for the identification of different modes present in the compound. The UV-Vis absorption and transmittance spectra were recorded for the grown crystal and the optical band gap was calculated. Birefringence and etching studies were also carried out. The dielectric study showed that the dielectric constant decreased with an increase in frequency. The photoconductivity study revealed its positive photoconducting nature. Theoretical HOMO LUMO investigations were also made for the crystal. The relative SHG efficiency of the material was investigated by the Kurtz and Perry powder technique. The phase matching property of the crystal was studied through the SHG dependence of average particle sizes.

8

Growth and characterization of NLO crystal: L-leucine phthalic acid potassium iodide

Jagadeesh M. R., Kumar H. M. S., Kumari R. A.

Materials Science Poland

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2015

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Vol. 33, No. 3

529--536

EN

A new semi-organic non linear optical crystal, L-leucine phthalic acid potassium iodide (LLPPI) has been grown from an aqueous solution by slow evaporation method. The grown crystals were subjected to different characterizations, such as single crystal XRD, FT-IR, UV-Vis, TGA, SEM, EDAX, micro hardness, dielectric and powder SHG. Single crystal structure was determined from X-ray diffraction data and it revealed that the crystal belongs to triclinic system with the space group P1. The vibrational frequencies of various functional groups were derived from FT-IR spectrum. Thermal stability of the grown crystal was investigated by TG-DTA studies and it was observed that the crystal was thermally stable up to 192 °C. Optical absorption study was carried out and a good transparency in the entire visible region was observed at the lower cutoff wavelength of 227 nm. Dielectric study was performed as a function of frequency and normal dielectric behavior was observed. The micro hardness test was carried out and the load dependent hardness was measured. Kurtz powder method was employed to explore the NLO characteristics of the grown crystal.

9

A theoretical study on 2-chloro-5-(2-hydroxyethyl)-4-methoxy-6-methylpyrimidine by DFT/ab initio calculations

Gumus H. P., Tamer O., Avci D., Atalay Y.

Materials Science Poland

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2015

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Vol. 33, No. 2

369--380

EN

Quantum chemical calculations have been performed to study the molecular geometry, H-1 and C-13 NMR chemical shifts, conformational, natural bond orbital (NBO) and nonlinear optical (NLO) properties of the 2-chloro-5-(2-hydroxyethyl)-4methoxy-6-methylpyrimidine molecule in the ground state using DFT and HF methods with 6-311++G(d,p) basis set. The optimized geometric parameters and H-1 and C-13 NMR chemical shifts have been compared with the experimental values of the title molecule. The results of the calculations show excellent agreement between the experimental and calculated frequencies at B3LYP/6-311++G(d,p) level. In order to provide a full understanding of the properties of the title molecule in the context of molecular orbital picture, the highest occupied molecular energy level (E-HOMO), the lowest unoccupied molecular energy level (E-LUMO), the energy difference (Delta E) between EHOMO and ELUMO, electronegativity (chi), hardness (eta) and softness (S) have been calculated using B3LYP/6-311++G(d, p) and HF/6-311++G(d,p) levels. The calculated HOMO and LUMO energies show that the charge transfer occurs within the title molecule.