Perry Method Research Articles

Crystal growth and characterization of second- and third-order nonlinear optical chalcone derivative: (2E)-3-(5-bromo-2-thienyl)-1-(4-nitrophenyl)prop-2-en-1-one

Experimental and computational studies of linear and nonlinear optical (NLO) properties of (2E)-3-(5-bromo-2-thienyl)-1-(4-nitrophenyl)prop-2-en-1-one (5B2SNC) single crystals are reported. Good-quality and large-sized single crystals of 5B2SNC were successfully grown and characterized by powder X-ray diffraction and high-resolution X-ray diffractometry techniques. 5B2SNC was found to crystallize in the monoclinic noncentrosymmetric space group Cc and possesses moderately good crystalline perfection. The linear optical properties were investigated using the absorption spectrum, which reveals a direct optical band gap of 3.1 eV. The thermal stability was studied with thermogravimetric analysis/differential thermal analysis. The powder second harmonic generation efficiency was evaluated by the Kurtz and Perry method, and 5B2SNC was found to be 26 times more efficient than urea standard. Third-order NLO properties were studied by the z-scan technique with a femtosecond laser. The second hyperpolarizability was obtained to be ∼1.45 × 10−31 e.s.u. The molecule reveals a strong reverse saturation absorption and negative nonlinear refraction. The molecule exhibited good optical limiting properties, and its limiting threshold was measured to be ∼3.2 mJ cm−2. In addition, static electric dipole moments, linear polarizabilities, and first- and second-order hyperpolarizabilities were calculated by density functional theory (DFT). Highest occupied molecular orbital/lowest unoccupied molecular orbital band gaps were also evaluated by DFT calculations. The experimental and theoretical results showed that 5B2SNC exhibits excellent second- and third-order nonlinear optical properties.

Crystal growth, experimental and theoretical investigations of organic NLO material 4-nitrophthalimide

The adequate size of 4Nitrophthalimide (4-NPT) single crystals has been grown by solution growth slow evaporation technique at room temperature in methanol. The Vibrational and electronic properties of the crystal were analysed by analysing the FTIR,FT-Raman, UV –Vis spectrum. The Powder and single crystal XRD reveals that the crystalline structure of the grown material. Hyperpolarizability and electric dipole moment values have been calculated theoretically by using Gaussian 09 Package. TG/DTA study has been used to investigate the thermal stability of the grown crystal. By using the Kurtz and Perry method, second harmonic frequency conversion process of the crystal was examined. The band gap energy of the molecule can be examined from the HOMO – LUMO energy.

Structural elucidation and physicochemical properties of an organic NLO crystal: 4-Nitrotoluene-2-sulphonic acid dihydrate

4-nitrotoluene-2-sulphonic acid dihydrate single crystals have been developed using slow evaporation technique in methanol. Lattice parameters of the NTSAD crystal have been calculated and it confirms the grown material. The intermolecular interactions are studied from the 3D Hirshfeld surface analysis and 2D fingerprint plots. The NMR spectral analysis has been carried out to confirm the molecular structure of the grown material. Optical properties have been obtained from UV-VIS spectral analysis and photoluminescence studies. Frequency conversion property of the NTSAD crystal was investigated with the aid of Kurtz and Perry method.

Using modified cohort change and child-woman ratios in the Hamilton–Perry forecasting method

The Hamilton–Perry method, which uses cohort change ratios (CCR) and child-woman ratios (CWR), has gained acceptance as research has demonstrated its practical value and accuracy in forecasting population composition. Assessments of this method have been based on the usual assumption that CCRs and CWRs developed over the base period are held constant over the forecast horizon. We propose several approaches for modifying CCRs and CWRs over the forecast horizon. These alternatives are averaging and trending these ratios and a synthetic method that bases local CCRs and CWRs changes on state-level changes in CCRs and CWRs. We evaluate the errors for these alternatives against the errors holding the CCRs and CWRs constant for counties in Washington State and for census tracts in New Mexico. The evaluation suggests that averaging or trending CCRs and CWRs are not worthwhile strategies, but the synthetic method reduces errors compared to holding the ratios constant over the horizon.

Nonlinear optical studies and structure-activity relationship of chalcone derivatives with in silico insights

Nine chalcones were prepared via Claisen-Schmidt condensation, and characterized by UV–vis, IR, 1H NMR, 13C NMR and mass spectrometry. One of the representative member 4-NDM-TC has been studied via single crystal XRD and the TGA/DTA technique. SHG efficiency and NLO susceptibilities of the chalcones have been evaluated by the Kurtz and Perry method and Degenerate Four Wave Mixing techniques respectively. 3-Cl-4′-HC was noted to possess SHG efficiency 1.37 times that of urea while 4-NDM-TC returned the highest third order NLO susceptibilities with respect to CS2. In silico studies help evaluate various physical parameters, in correlating the observed activities. In conclusion, the structure-activity relationship was derived based on the in silico and experimental results for the third order NLO susceptibilities.

Investigations on spectroscopic, dielectric and optical studies in 3-hydroxypyridinium 4-nitrobenzoate crystals

An organic crystal of 3-Hydroxypyridinium 4-nitrobenzoate (3HPNB) of size 3 × 9 × 3 mm3 has been grown by the slow evaporation technique at room temperature. The cell parameters for the grown crystal were confirmed using X-ray diffraction method. FTIR, FTRaman and 1H NMR spectral studies were carried out to confirm the functional groups present in 3HPNB. The theoretical factor group analysis of 3HPNB predicts the total number of the vibrational mode exhibited by the molecule. Thermogravimetric analysis reveals the melting point of 3HPNB. The observed UV cut-off wavelength 387 nm of the grown crystal confirms the suitability of this material for optical applications. The dielectric constant and dielectric loss of 3HPNB establishes the normal dielectric behaviour. The mechanical study for the sample was carried out. The first order hyperpolarizability and energies of HOMO-LUMO are also reported. Emission of green light and low value of second harmonic conversion efficiency of the sample of 3HPNB in Kurtz and Perry method reveals the suitability of the crystal for NLO applications.

Structure, spectral, electrical, and second harmonic generation studies of Fe3+ doped MnS single crystals

AbstractIn this present work, we report the growth, optical, and electrical studies of inorganic single crystals of manganese sulfate and FeCl3-doped manganese sulfate grown by slow evaporation technique. Crystal structure and lattice parameters of the grown crystals were determined using powder X-ray diffraction and the studies confirm the formation of orthorhombic structure. The UV–vis spectroscopic measurement illustrates the grown crystals with good optical transparency in the visible region and less absorbance. Optical constants such as the band gap, refractive index, extinction coefficient, optical and electrical conductance reveals the good optical response of the material. The Fourier transform infrared spectroscopic analysis infers that there is a small change in the peak position and transmittance in the case of MnS:Fe3+ crystal which ensures the incorporation of Fe3+ ion to the host crystal. Second harmonic generation efficiency tested by Kurtz and Perry method showed the improvement in relativ...

Oesophagostomosis, moniaziasis and trichuriasis of small ruminants slaughtered in north-western, Nigeria

Gastro-intestinal helminths have been recognised as a major constraint to both small and large-scale small ruminants production in developing countries. The study was carried out in north-western Nigeria to determine the prevalence and adult worm burden of intestinal helminths of small ruminants. A cross-sectional study was carried out in small ruminants for the period of 12 months. For this study, the intestines (small and large intestines) were collected from 300 small ruminants (200 goats and 100 sheep) at necropsy and examined by the Hansen and Perry method. Out of the 300 small ruminants examined during the study period, the intestines revealed the presence of Oesophagostomum sp, Trichuris sp and Moniezia sp with prevalence rate of 13.3%, 40.7% and 22% respectively. The mean adult worn burden for Oesophagostomum sp, Trichuris sp and Moniezia sp were 18.35±5.546 (1-108), 9.459±1.623 (1-29) and 10.02±1.502 (2-29) respectively. Considering the sex of the small ruminants, the prevalence for Trichuris sp (44.9% in male and 28% in female) being the most prevalent followed respectively by Moniezia sp (22.2% in male and 28% in female) and Oesophagostomum sp (13.3% in both sexes). The mean adult worm counts were generally low in both male (21.68±10.18 Oesophagostomum sp, 8.88±1.96 Trichurisspp and 10.02±1.90 Moniezia sp) and Female (18.60±10.39 Oesophagostomum sp, 9.90±2.00 Trichuris sp and 11.47±2.00 Moniezia sp). The prevalence and the mean adult worm counts showed the same trend irrespectively of the sex, age and species of small ruminants. There was no seasonal variation in the prevalence and mean adult worm counts recovered from small ruminants, except for the prevalence of Oesphagostomum spp and Trichuris sp that was statistically significant difference between the dry season and rainy season. The study established that sheep and goats suffer from low grade infection of Oesophagostomum sp, Trichuris sp and Moniezia sp. It is therefore recommended that the pathological lesions of these parasites especially Oesophagostomum sp on the small ruminants be carried out to estimate the economic and production loses. Keywords: moniaziasis, oesophagostomosis, prevalence, small ruminant, trichuriasis and worm burden

Crystal growth, vibrational, optical, thermal and theoretical studies of a nonlinear optical material: 2-Methyl 3,5-dinitrobenzoic acid

Single crystals of 2-methyl 3,5-dinitro benzoic acid with reasonable size have been grown by slow evaporation solution growth method using ethanol as solvent. Quantum chemical calculation of 2-methyl 3,5-Dinitro benzoic acid was carried out by using DFT/B3LYP/6-31+G(d,p) method. The powder X-ray diffraction pattern was recorded and indexed. Both the experimental and theoretical vibrational spectrum validates the presence of functional groups. Polarizability, first order hyperpolarizability and the electric dipole moment values have been computed theoretically. The 1H and 13C NMR chemical shift of the molecule was calculated and compared with experimental results. TG/DSC analysis has been employed to understand the thermal and physio-chemical stability of the title compound. Frequency conversion property of the crystal was tested by Kurtz and Perry method. Optical absorption behavior of the grown crystal was examined by recording the optical spectrum and band gap energy was also estimated. The calculated HOMO and LUMO energy shows the charge transfer nature of the molecule.

Investigation on synthesis, growth and characterization of Glycine oxalate: An organic nonlinear crystal for optical applications

A new semiorganic nonlinear optical material Glycine oxalate dihydrate (GOD) has been synthesized and crystals have been grown from its supersaturated solution by slow evaporation method using water as a solvent for the first time. Purity of the grown crystal can be increased by the method called recrystallization. Crystal structure and unit cell dimensions of GOD can be obtained using powder X-ray diffraction analysis. The functional groups of GOD and their modes of vibration were identified from Fourier transform infrared (FTIR) spectral analysis. Transparency of the grown crystal GOD was studied using Ultraviolet visible spectral analysis. Second harmonic generation efficiency was confirmed by Kurtz–Perry method. TGA and DTA studies were carried out to study about the thermal properties of the grown crystal.

Synthesis, growth and characterization of l-citrulline succinate crystal for optical applications

New crystals of l-citrulline succinate (LCS) were grown from homogeneous solution by slow evaporation technique for the first time using water as a solvent. The lattice parameters of the grown crystals were determined by powder XRD technique. The cell parameters of LCS are a=17.9174053Å, b=5.418055Å, c=9.186052Å and the indexed pattern confirms that the grown crystal belongs to monoclinic in structure. The presence of various functional groups in LCS was identified by FTIR analysis. UV–visible spectral analysis was carried out to determine the optical transparency of the grown crystals and lower cutoff wavelength of LCS crystal occurs at 204nm. The second harmonic generation efficiency of LCS crystal studied by Kurtz and Perry method is 0.15 times that of KDP. The TGA/DTA studies revealed that the LCS crystal is stable up to 159°C.

Vibrational spectral characterization, NLO studies and charge transfer analysis of the organometallic material l-Alanine cadmium chloride

An organometallic nonlinear crystal, l-Alanine Cadmium Chloride (LACC) was synthesized by slow evaporation technique. The effects of hydrogen bonding on the structure, binding of ligand to metal ion, natural orbital occupancies, and vibrational frequencies were investigated using density functional theory (DFT) with the combined B3LYP and LANL2DZ basis set. Vibrational assignments were made on the basis of calculated potential energy distribution values from MOLVIB program. The topological analysis of electron localization function (ELF) provides basin population N (integrated density over the attractor basin), standard deviation (σ), and their relative fluctuation, defined as λ = σ2/N, which are sensitive criteria of delocalization. The molecular stability, electronic exchange interaction, and bond strength of the molecule were studied by natural bond orbital (NBO) analysis. The second harmonic generation (SHG) efficiency was determined using Kurtz and Perry method. Natural bond orbital analysis was carried out to study various intramolecular interactions that are responsible for the stabilization of the molecule.

Growth and characterization studies of a new NLO single crystal potassium l-asparaginate

Potassium l-asparaginate (PLA) is a new semiorganic NLO material of amino acid family. In this work, we have grown PLA single crystal by slow evaporation method. The lattice parameters were calculated from single crystal XRD data. XRD analysis yielded a space group of P21 with lattice parameters a=10.470Å, b=8.839Å, c=12.808Å, α=β=90°≠γ, volume=1185.30Å3. Solubility studies were made at different temperatures with various solvents. The solubility was found to be 17g in 100ml of water at room temperature. The functional groups present in the grown sample were identified from the vibrational frequencies of the recorded FTIR spectrum. UV–vis-NIR spectrum of PLA crystal shows the cut off wavelength of the crystal to be at 230nm. The second harmonic generation efficiency of PLA single crystal estimated using Kurtz and Perry method. The nature of variation of dielectric constant (ɛr) and dielectric loss (D) with frequency at different temperatures were investigated. The AC conductivity measurements done on PLA reveal that PLA crystal has a sharp electrical conductivity with an increase of temperature.

Unidirectional growth of large size urea doped l-cysteine hydrochloride monohydrate NLO organic crystal and investigations of its crystalline and optical properties

Organic crystals of urea doped l-cysteine hydrochloride monohydrate have been grown by unidirectional solution growth technique. The crystal grown by this technique has high growth rate as compared to the crystals grown using conventional slow cooling method. This method is ideally suited to grow crystals along a specific direction. The growth process was monitored at regular intervals of time in a time-lapsed manner to estimate the growth rate and also monitor its quality visually. The grown crystal was subjected to different characterizations in order to confirm the phase of the grown crystal, its crystalline perfection and optical properties. The X-ray diffraction confirmed the phase of the crystal. The rocking curve recorded using high resolution X-ray diffraction (HRXRD) technique reveals that the crystal grown using conventional slow cooling method has internal gain boundaries whereas that grown by unidirectional technique has high degree of crystalline perfection. The bonding environment present in the crystal was characterized by FTIR spectroscopy where vibrational frequencies of the different functional groups present were identified. The optical quality of the crystal was characterized using UV–vis-NIR spectrophotometer and Mach–Zehnder interferometer. The nonlinear optical response of the crystal was measured using Kurtz–Perry method and found to be 1.4 times that of a KDP crystal.

Synthesis, growth and characterization of a new promising organic nonlinear optical crystal: 4-Nitrophenyl hydrazone

4-Nitrophenyl hydrazone single crystals were grown by slow evaporation of solvent method using acetone as a solvent. The grown crystals were subjected to various characterizations such as X-ray diffraction studies, UV–visible studies, thermogravimetric analysis and differential thermal analysis (TGA/DTA) and second harmonic generation (SHG). The cell parameters were calculated by using single crystal XRD measurement and the crystal system was found as orthorhombic with non-centro-symmetric space group Pca21. The crystallinity of the grown crystal was confirmed by powder X-ray diffraction analysis. The Fourier transform infrared (FTIR) and nuclear magnetic resonance (NMR) studies confirmed the presence of functional groups in the sample. The optical transmittance spectrum shows that the crystal is transparent in the visible wavelength range. The scanning electron microscopy (SEM) was used to study the surface morphology of the grown crystal. The chemical composition of the grown crystal was confirmed by energy dispersive X-ray (EDX) analysis. The TGA/DTA results showed that the material is stable up to 146°C. The NLO property of the crystal was confirmed by Kurtz and Perry method and SHG conversion efficiency is 15.39 times when compared to KDP crystal.

Syntheses, structures, and characterizations of a new second-order nonlinear optical material: Pb2(SeO3)(NO3)2

A new polar compound Pb2(SeO3)(NO3)2 was synthesized by the conventional facile hydrothermal method at middle temperature 200°C and characterized by X-ray single crystal diffraction, powder diffraction, UV–vis−NIR optical absorption spectrum and infrared spectrum. It crystallizes in the orthorhombic system, space group Pmn21 with a=5.4669(3)Å, b=10.3277(6)Å, c=7.2610(4)Å, V=409.96(4)Å3. The compound features a 2D [Pb2(SeO3)]2∞ architectures composed of SeO3 and PbO2/PbO3 units. Two unequivalent N(1)O3 and N(2)O3 units is inserted between adjacent [Pb2(SeO3)]2∞ layers to stabilize the whole crystal structure. Second-harmonic generation (SHG) efficiency has been evaluated for powder Pb2(SeO3)(NO3)2 samples, showing about 2 times that of KDP reference. Moreover, the compound can achieve I-type phase-matching according to measurements by the Kurtz–Perry method. Theoretical investigations based on the first-principle DFT method were also performed to gain further insights into the crystal structure and optical properties relationship. The calculated band gap value of 3.38eV is consistent with the optical reflectance measurements value of 3.76eV.

An non-centrosymmetric mononuclear Zr complex exhibiting UV second-harmonic-generation

A novel non-centrosymmetric (NCS) orthorhombic complex Zr ( dmpu )2 Cl 4 (1) has been solvothermally prepared in situ from starting materials of Zirconium(IV) acetylacetonate ( Zr ( acac )4) and N,N-dimethylpropyleneurea (dmpu), in which dmpu can act not only as solvent but also as organic ligand of monodentate oxygen donor. The second-harmonic generation (SHG) measurements reveal that complex 1 has a strong response of 1.4 times that of potassium dihydrogen phosphate (KDP) at 532 nm based on the Kurtz–Perry method. Furthermore, optical transmission study indicates that complex 1 has a wide transparency range in the UV region (200–850 nm) with a cutoff at 291 nm. According to first-principles calculations, the enhanced macroscopic SHG response of 1 can be attributed to the organic ligand dmpu. Therefore, 1 could be a promising candidate for non-linear optical material.

Growth and birefringence studies of semi organic non-linear optical LHB single crystal

In the last few decades nonlinear optical materials are getting attention in the field of optical data storage, telecommunication, second harmonic generation (SHG) and optical signal processing, etc. In the present work we are reporting the single crystal growth of L-Histidine with hydro-bromic acid. The L-Histidine bromide (LHB) single crystals have been harvested from the solution in a span of 34 days by adopting slow cooling solution growth technique. The grown crystals have been subjected to powder X-ray diffraction studies to identify the cell parameters and structure. The crystalline perfection has been defined by rocking curve (HRXRD) analysis. Optical transmission spectra reveal the optical properties of the grown crystals. The Modified channel spectrum (MCS) method has been adopted for the study of spectral dependence of linear birefringence over the wavelength range 480-620 nm. The second harmonic generation efficiency was tested by using Kurtz and Perry method, keeping KDP as reference.

Growth and Characterization of Pure and Thiourea Doped L-Alanine Single Crystals for Crystals for NLO Devices

Single crystals of pure and thiourea substituted L-alanine single crystals were grown successfully by the solution method with slow evaporation technique at room temperature. The effect of dopant on crystal properties has been studied. The solubility of the grown samples was found at various temperatures. Structural characterization of the grown crystals was determined by the single crystal X-ray diffraction (XRD). EDAX studies indicate the presence of thiourea in the doped L-alanine crystals. The functional groups were identified by FTIR spectroscopy. The UV-Vis- NIR spectral studies were carried out to analyze the optical absorption of the grown crystals and found that the absorption is very low in the wavelength region 232-1000nm for both the samples. SEM studies explain the surface morphologies of the grown crystals. Improvement in the SHG efficiency was studied by the Kurtz and Perry method. Thermal analysis has been carried on the grown crystal. Keywords: NLO, XRD, EDAX, UV-Vis-NIR, SEM

Synthesis, growth and characterization of a new metal–organic NLO material: Dibromo bis (l-proline) Cd (II)

Single crystals of metal–organic complex dibromo bis (l-proline) Cd (II) (DBPC) were grown by low temperature solution growth method. The synthesized material was purified by the process of repeated recrystallization. The grown crystal was confirmed by Fourier Transform Infrared (FT-IR), Nuclear Magnetic Resonance (1H NMR and 13C NMR) spectral studies and single crystal X-ray diffraction. Single crystal X-ray analysis shows that DBPC crystallizes in orthorhombic crystal system with space group P212121. The coordination geometry around the cadmium (II) center is distorted tetrahedral. The title compound was characterized by UV–Vis–NIR study shows that the crystal is transparent in the wavelength range 200–1100nm and TG/DTA analysis. The magnetic property of DBPC is investigated at room temperature. The microhardness test was carried out. The second harmonic efficiency of powdered DBPC was determined by Kurtz and Perry method and it is 2.25 times that of KDP.