Structural, spectroscopic, electronic, and nonlinear optical behavior investigations of π conjugated organic nonlinear optical chalcone derivative 3-(2,3-dichlorophenyl)-1-(pyridine-2-yl)prop-2-en-1-one using DFT

48-62In this paper, we have reported the computational studies of structural, spectroscopicand electronic behavior of a chalcone derivative:3-(2,3- dichlorophenyl)-1-(pyridine-2- yl)prop-2-en-1-one (DCPP) nonlinear optical crystal. The geometry of DCPP molecule have been optimized using density functional theory (DFT) at B3LYP level having extended basis set 6-311++G(d,p) with the help of Gaussian 09W program package. Taking this optimized geometry FTIR spectrum was simulated and analyzed quantitatively with the help of calculated potential energy distribution (PED). For finding the reactivity sites and to understand electronic and optical behavior, natural bond orbital (NBO), the electrostatic potential surface map with isodensity surface, and HOMO-LUMO analysis were also presented. Finally, the nonlinear optical behavior of this chalcone derivative was studied by calculating dipole moment (µ), polarizability (α) and hyperpolarizability (β) values. The calculated hyperpolarizability βtot of DCPP is 17.4593×10-30esu which is about 90 times greater than urea (β= 0.1947× 10-30 esu). This higher value of hyperpolarizability βtot confirms that the present molecule DCPP is a potential candidate for Nonlinear Optical applications

Structural, spectroscopic, electronic, and nonlinear optical behavior investigations of conjugated organic nonlinear optical chalcone derivative 3-(2,3-dichlorophenyl)-1-(pyridine-2-yl)prop-2-en-1-one using DFT

In this paper we have reported the computational studies of structural, spectroscopic and electronic behavior of a chalcone derivative: 3-(2,3- dichlorophenyl )-1-(pyridine-2- yl)prop-2-en-1-one (DCPP) nonlinear optical crystal. The geometry of DCPP molecule have been optimized using density functional theory (DFT) at B3LYP level having extended basis sets 6-311++G(d,p), 6-311+G(d,p), and 6-311G(d,p) with the help of Gaussian 09W program package. The structure parameters calculated with 6-311++G(d,p) basis set have shown best matching with experimental data having  R2 value  equal to 0.99. Taking this optimized geometry FTIR spectra were simulated and analyzed quantitatively with the help of calculated potential energy distribution (PED). For finding the reactivity sites and to understand electronic and optical behavior, natural bond orbital (NBO), the electrostatic potential surface map with isodensity surface, and HOMO-LUMO analysis were also presented. Finally, the nonlinear optical behavior of this calcone derivative was studied by calculating dipole moment (m), polarizability(a) and hyperpolarizability (b) values. The calculated hyperpolarizability btot of DCPP is 17.4593×10-30 esu which is about 90 times greater than urea (β= 0.1947× 10-30 esu). This higher value of hyperpolarizability btot confirms that the present molecule DCPP is a potential candidate for Nonlinear Optical applications

Effect of different combinations of plant growth regulators and assessment of clonal fidelity among in vitro raised micro-shoots of pomegranate (Punica granatum L.) cv. Bhagwa

The role of sodium nitroprusside (SNP) in plant development and growth is varied. However, there is currently no reported use of SNP in single or combined treatments for in vitro propagation of pomegranates. This study elaborates the role of SNP combined with different plant growth regulators (PGRs) like kinetin (Kn) and indole acetic acid (IAA) as supplementary in Murashige and Skoog (MS) media for in vitro propagation of pomegranate cv. Bhagwa using nodal segments as explants. The results revealed that treatment T9 (1.5 mg/L SNP + 1.5 mg/L Kn) resulted in the earliest shoot induction (25.03 days), the highest shoot proliferation (86.67 %) and the maximum shoot length (3.10 cm). However, treatment T8 (1.5 mg/L SNP + 1.0 mg/L Kn) produced the highest number of shoots/explant (2.60). In regards to in vitro rooting, the treatment fortified with T14 (2.0 mg/L IAA + 0.1 mg/L SNP) yielded the highest rooting frequency (100 %) with the maximum number of roots (4.77), while the treatment T15 (2.0 mg/L IAA + 0.2 mg/L SNP) exhibited earlier root initiation (13.17 days). The clonal fidelity analysis using ISSR markers revealed that the micro-propagated shoots were genetically uniform, with 88.89 % showing uniformity and a low level of somaclonal variation at 11.11 %

Genetic analysis for reproductive and longevity traits in Landlly sows

The rate of reproduction and lifetime productivity of the animals determine the success of a herd. As these features significantly impact sow productivity, welfare, and profitability, there is considerable interest in global swine breeding programmes to genetically select better sows for these attributes. In this scenario, reliable heritability estimates and genetic correlations between traits are essential for the success of genetic selection for such traits. The goals of the current study were to examine the reproductive and longevity traits and to estimate the genetic and phenotypic parameters for these traits in Landlly sows kept at a swine production farm, Izatnagar, Uttar Pradesh, India. The effect of non-genetic factors on different reproductive traits was estimated using SPSS version 16.0 and Bayesian approach which were utilized to estimate the genetic parameters for reproductive and longevity traits. The current study’s finding that the year and season of birth significantly affect reproductive traits generally suggests that there is potential for boosting productivity by optimising managemental practices. The heritability estimates were low for the reproductive and longevity traits, indicating a very little additive genetic variance in these traits, and individual selection will not be helpful for improving them. As some traits, such as LSB_FF & LSW_FF and LSB _SF & LSW_SF, have a moderate genetic correlation, indirect selection can be used to improve these two pairs of features

Synthesis and nucleation studies on L-leucine hydrobromide: a promising nonlinear optical material

To achieve good quality bulk size crystal growth, an assessment of the nucleation kinetics of a semi-organic l-leucine hydrobromide (L-LHBr) crystal was carried out using double-distilled water as solvent medium. The effect on metastable zone width (MSZW) with increasing temperature and on induction period with varied supersaturation level was determined experimentally and was found to be very well in accordance with the nucleation theory prospects. Thereafter, various other nucleation parameters, such as Gibbs free energy and interfacial energy, were also determined. The knowledge of these nucleation parameters indicated the requisite temperature domain and the appropriate growth technique, leading to the successful single-crystal growth of L-LHBr by slow cooling in the temperature range 298-291 K. The cooling rate of 0.25 K per day was optimized after repeated trials. X-ray diffraction and Raman analysis were performed on grown crystals for the verification of the material. High-resolution X-ray diffraction analysis was used to assess the crystalline perfection of the grown crystals. To further explore the properties of the grown crystals, photoluminescence and time decay studies, etching analysis, and Z-scan measurements were performed

Trichotillomania Below Two Year Of Age

Trichotillomania is the compulsive habit that induces an individual to pluck hair repeatedly. Psychotherapy or psychoanalysis offers the best long-term prognosis for trichotillomania. We report two cases of trichotillomania in children less than two years of age because of its rarity

Leaching Kinetics of Sulphates in Acidic Soil

Aims: Present study is concerned about the leaching kinetics of sulphate anions in soil using glass column method. Study Design: we have focused our attention on the mechanism of solute transport via leaching. Place of Study: Soil samples were collected from the barren field located in the industrial area near Hapur district Methodology: The leaching study of sulphate is carried out in the laboratory by using the glass column. During the entire course of study the flow rate of deionised water or salts solution from glass column was maintained at 10±0.2 mL/10 min. Three salts of sulphates Na2SO4, MgSO4 and Al2(SO4)3 were used to study the leaching  kinetics of sulphates in soil. Results: Initial leaching rate profiles are determined for each salt. On increasing [SO42-]i, LRobs values are seen to increase for all sulphate salts. The log-log plots of [SO42-]i and LRobs indicated to be the  fractional order in [SO42-]i. The effect of temperature on sulphate leaching was studied in the range 20-50°C. It is clear that total initially leachable content i.e. [SO42-]i increases with the increase in temperature, probably due to the mobilization and leaching of some insoluble sulphate. LRobs values increases with the size of cation. The results can be explained on the basis of covalent character and radii of the hydrated ions. Initial water content or water filled porosity (θ) of the soil column was varied from .33 to .51 cm3 cm-3. LRobs calculated values were found to increase only slightly on increasing initial water content of the soil column. Leached concentration were found time dependent and varied with time as the pore volume of effluent increased with time. The first order kinetics and Elovich model has been found to have excellent correlation for the desorption/Leaching of the sulphate confirmed by SEE and high r2 values. However there is little correlation for the zero order and parabolic profiles. Conclusion: Present study proves that leaching of sulphate salts can be studied by initial rate method, which can also be applied for monitoring the fate of applied sulphate in agricultural fields and its diffusion into soil solution for plants uptake as well as in calculating the downward transportation of sulphate from polluted site to the underground water

Non-equilibrium growth patterns of carboxylic acids crystallized on microslides

307-310A variety of patterns are observed when carboxylic acids crystallize from aqueous solution admixed with agar agar or from alcoholic solutions. Oxalic acid crystallizes in fractal-like morphology with fractal dimension <span style="font-size:14.0pt;font-family:Arial; mso-fareast-font-family:" times="" new="" roman";mso-ansi-language:en-us;mso-fareast-language:="" en-us;mso-bidi-language:ar-sa"="">D <span style="font-size:14.0pt; font-family:" times="" new="" roman";mso-fareast-font-family:"times="" roman";="" mso-ansi-language:en-us;mso-fareast-language:en-us;mso-bidi-language:ar-sa"="">=1.65. Succinic acid and adipic acids show tree-like and dendritic morphology respectively. The <span style="font-size:14.0pt;font-family:Arial; mso-fareast-font-family:" times="" new="" roman";mso-ansi-language:en-us;mso-fareast-language:="" en-us;mso-bidi-language:ar-sa"="">o- <span style="font-size:14.0pt; font-family:" times="" new="" roman";mso-fareast-font-family:"times="" roman";="" mso-ansi-language:en-us;mso-fareast-language:en-us;mso-bidi-language:ar-sa"="">and p-amino benzoic acids show sheaf-like morphology, characteristic of spherulitic growth but <i style="mso-bidi-font-style: normal">o-toluic acid shows a radial branched pattern with fractal dimension D=1.53. Mandelic acid shows fractal-like mophology when crystallized from its alcoholic solution and concentric rings on crystallization from a dense aqueous medium. In the latter computer analysis shows periodicity in the number density of crystal nuclei <span style="font-size:14.0pt;font-family: Arial;mso-fareast-font-family:" times="" new="" roman";mso-ansi-language:en-us;="" mso-fareast-language:en-us;mso-bidi-language:ar-sa"="">(N) versus distance <span style="font-size:14.0pt; font-family:Arial;mso-fareast-font-family:" times="" new="" roman";mso-ansi-language:="" en-us;mso-fareast-language:en-us;mso-bidi-language:ar-sa"="">(r) plot.</span