ICAIM 2017- International Conference on Applied and Industrial Mathematics

"ICAIM 2017 Conference Papers "

X-Ray Crystal and Molecular Structure Determination of Coumarin Derivatives - A Comparative Study[ ]


Coumarin is the simplest member of the group of oxygen heterocyclic compounds called benzo-2-pyrones. Coumarins are an important class of compound due to their presence in natural products as well as their medicinal applications, e.g. as anti-inflammatory, anti-viral, antioxidant, antibacterial, antifungal, anti-HIV and as anti-carcinogenic agents. Coumarin and its derivatives also have applications as fluorescent dyes for synthetic fibres and daylight fluorescent pigments and as cosmetics, optical brightening agents and laser dyes. Coumarin and several of its derivatives were investigated for their photosensitizing properties. In a search for new coumarin compounds with better biological activity, four compounds, were synthesized and using X-ray diffraction studies the molecular structure of these compounds were determined and they are compared.

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Effect of Amino Acid (L-Phenylalanine) on Growth and Characterization of Potassium Hydrogen Phthalate Crystals[ ]


Single crystals of Potassium Hydrogen Phthalate doped with L-Phenylalanine were grown by slow evaporation technique. The grown crystals were subjected to powder XRD analysis, and the results confirm its structure and lattice parameters. The Fourier Transform confirms the incorporation of L-Phenylalanine in to KHP crystal. The optical transparency of the grown crystal was studied by UV-Visible spectroscopy. Mechanical strength of the grown crystal was estimated by Vickers hardness Test. Both dielectric constant and dielectric loss decreases with increase in temperature at constant frequency.

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A COMPLETE THEORETICAL STUDY OF INDIRUBIN-A BLUE DYE FOR DYE SENSITIZED SOLAR CELLS (DSSCs) APPLICATIONS[ ]


The Fukui indices analysis is performed to identify the reactive regions of indirubin (IB).The most nucleophilic reactive site is identified at C16 atom. Correspondingly the most electrophilic reactive site is identified at O27 atom. The two regions are preferably used for reactions. Theoretical HOMO energy, LUMO energy and energy gaps are calculated to predict the DFT based global reactivity descriptors such as Chemical potential (), Chemical hardness (), Chemical softness (s), Electro philicity index (), Electronegativity (), Maximum amount of electronic charge (∆Nmax).

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Ab initio and density functional study of barrier heights of methyl group torsion and hyperconjugation in 1,2,3,5-tetramethylnaphthalene[ ]


Toxic, mutagenic and carcinogenic effects among tetramethylnaphthalene (TMN) may differ considerably and for that reason it is important to identify all changes in their structures. We have reported the results of ab initio and DFT calculations of equilibrium molecular geometry, vibrational spectrum and assignments in the ground electronic state of 1,2,3,5-tetramethylnapthalene(1,2,3,4-TMN). The structural parameters of 1,2,3,5-tetramethylnapthalene are analyzed and compared with those of the naphthalene molecule. The rotational barriers heights of 1,2,3,5-tetramethylnapthalene are determined. For comparison, the barrier heights of 1-methylnapthalene(1-MN) and 2-methylnapthalene (2-MN) are calculated using the same methods and they are in good agreement with the experimental values. In the HOMO and LUMO of 1,2,3,5-tetramethylnapthalene ,a type of orbital interaction named Ï€*-σ* hyperconjugation discovered earlier by Nakai and Kawamura [1], is also observed. The variations of the rotational barriers in the S0 state of 1,2,3,5-tetramethylnapthalene are shown to be directly connected with the stability of HOMO and the orbital’s stability is determined by Ï€*-σ* hyperconjugation. The present study will aid to the identify the intermolecular interactions of 1,2,3.4-TMN with other biomolecules and molecules in the environment in general.

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Studies on growth, structural, optical, etching and nonlinear optical a properties of L-arginine maleate dihydrate single crystal for NLO application[ ]


Single crystal of L–arginine maleate dihydrate (LAMD) was grown by slow evaporation solution technique (SEST) at a constant temperature of 40°C. The crystallinity of grown single crystal was confirmed by powder X–ray diffraction (PXRD) analysis. The strain in the lattice of the material was calculated using Hall-Williamson co–efficient relation for the first time. It is evident from the optical absorption study that the grown crystal has less absorption in the entire visible region with a lower cut–off wavelength of 347 nm. Etching studies were carried out to analyze the surface properties of the grown LAMD crystal. The frequency conversion efficiency has been calculated using powder Kurtz and Perry technique.

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Synthesis, growth, structural, optical, mechanical and dielectric properties of an organic crystal: 1H-Benzimidazolium Hydrogen tartrate[ ]


1H-Benzimidazolium Hydrogen tartrate (BMZHT) were grown from mixture solvent (methanol and water) using slow evaporation solution growth technique. The solubility of BMZHT was found out. The lattice parameters of the grown crystal were found from single crystal XRD analysis. The Functional groups present in BMZHT single crystal were analysed using FTIR measurements. The cut off wavelength is identified from UV-Vis spectrum. The optical band gap value was evaluated from the transmission spectra and absorption coefficient by extrapolating technique. The dielectric behaviours of the grown crystals were investigated. The mechanical properties of the grown crystals were studied using Vickers microhardness tester.

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Effect of Zinc Substitution on Structural, Optical and Mechanical Properties of Ninhydrin Crystals[ ]


In the present work, pure and Zn2+ ions doped ninhydrin single crystals were grown by slow evaporation method. The powder X-ray diffraction analysis was done to calculate the lattice parameters of the pure and doped crystals. The vibrational frequencies of various functional groups in the crystals have been derived from FT-IR analysis. The percentage of transmittance of the crystal was recorded using the UV-Visible Spectrophotometer. The mechanical strength of the crystal was found out using Vickers microhardness test. The second harmonic generation efficiency was employed by powder Kurtz method.

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Elucidation of structural and Optical Studies on mixed metal coordination complexes of ligand Crystal;A potential Material for Opto-Electronic device Fabrication[ ]


A new inorganic good optical material CdNa2 2C2O4.2H2O was synthesized and characterized by single crystal X-Ray diffraction method. Monoclinic structure of the cadmium sodium oxalate hydrate crystal (CSO) was confirmed by the Single Crystal XRD patterns. Absorption spectra showed the low UV cutoff of wavelength at 224.64nm and found the better transmittance in the entire visible region enabling the suitability of as grown crystal for Electronic and opto-electronic device fabrication material.

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EFFECT OF IRON DOPING ON STRUCTURAL AND OPTICAL PROPERTIES OF TIO2 THIN FILM BY SOL-GEL SPIN COATING TECHNIQUE[ ]


Thin films of iron (Fe) doped titanium dioxide (Fe:TiO2) were prepared on a glass substrate by sol–gel spin coating technique and further calcined at 450C. The Structural and optical properties of Fe doped TiO2 thin films were investigated by X-ray diffraction (XRD), scanning electron microscopy (SEM), ultraviolet–visible spectroscopy (UV–vis) and Atomic force microscopic (AFM) techniques. The XRD results confirm the nanostructured TiO2 thin films having crystalline nature with anatase phase. The characterization results shows that the calcined thin films having high crystallinity and the effect of iron substitution leads to decreased crystallinity. The SEM investigations of Fe doped TiO2 films also gave evidence that the films were continuous spherical shaped particles with a nanometric range of grain size and film was porous in nature. AFM analysis establishes that the uniformity of the TiO2 thin film with average roughness values. The optical measurements show that the films having high transparency in visible region and the optical band gap energy of TiO2 with ion (Fe3+) doping decreases with increase in iron content. These important requirement for the Fe:TiO2 films to be used as window layer in solar cells.

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Orientational order parameter of a liquid crystalline compound by optical studies[ ]


The paper reports the refractive indices and density measurements at different temperatures in the nematic and liquid phases of liquid crystalline p-butoxybenzylidene p-propylaniline (4O.3). From these data, the orientational order parameter S has been estimated employing different approaches. The results obtained are compared and discussed.

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Synthesis and Characterisation of Pure and Doped Hydroxyapatite Nano Powders by Sol Gel Method[ ]


Hydroxyapatite (Ca10(PO4)6(OH)2) is the main inorganic component of human bones and teeth, showing a very good biocompatibility, bioactivity and osteoconductivity due to its nontoxic, and noninflammatory properties. Nanostructured Hydroxyapatite is extensively employed in orthopedics and dentistry the world over. Biological and physicochemical properties of HA can be improved by the substitution with ions usually present in natural apatites of bone. Most natural apatites are non-stoichiometric because of the presence of minor constituents such as cations (Mg2+, Mn2+,Zn2+, Na+, Sr2+) or anions (HPO42− or CO32−). Hence the present work deals with the preparation of pure, Zn doped and Mn doped Hydroxyapatite nano powders by sol gel method. Structural characterisation was analysed through XRD. Experimental results and the crystallographic parameters matched well with the literature values. The presence of functional groups in the sample was analysed using FTIR analysis. Optical properties were studied using UV-VIS spectrophotometer. Optical band gap value was estimated using Tauc’s plot. Surface morphology and chemical compositions were analyzed using Scanning Electron Microscope (SEM) and Energy Dispersive X-ray analysis (EDX) respectively.

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X-RAY CRYSTALLOGRAPHY OF HYDRAZONE DERIVATIVES - A COMPARATIVE STUDY[ ]


There has been considerable interest in the development of novel compounds with anticonvulsant, analgestic, anti-inflammatory, antiplatelet, antimalarial, antimicrobial, antitumoral and antiviral activities. Hydrazones an azometine-NHN=CH- proton constitute an important class of compounds for new drug development. Therefore, many researchers have synthesized these compounds as target structures and evaluated their biological activities.Using X-ray diffraction the crystal and molecular structures of hydrazones, (E)-N’-(4-Methoxybenzylidene)pyridine-3-carbohydrazide dihydrate (compound 1) and (E)-N’-(3,4-Dimethoxybenzylidene)nicotinohydrazide monohydrate (compound 2), have been determined.

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Synthesis and characterization of fruit mediated silver nanoparticles using tamarindus indica fruit extract[ ]


The production of silver nanoparticles by chemical and physical methods is expensive and the reagents used are deleterious. Green syntheses of silver nanoparticles have more attention due to their eco-friendliness, least toxicity and cost effective. Tamarindus indica fruit was selected, because of its low cost, easily available and medicinal value. Silver nanoparticles are prepared using aqueous silver nitrate with tamarindus indica fruit extract as reducing and stabilizing agent. The formation of silver nanoparticles was monitored by UV- Vis spectrophotometry. The mean particle diameter of silver nanoparticles was calculated from the XRD pattern according to the line width of the plane and refraction peak using the Scherrer’s equation. The FTIR spectrum analyses identify the biomolecule that are responsible for reduction and stabilization of silver nanoparticles.

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INHIBITING EFFECT OF N,N-METHYLENE BIS ACRYLAMIDE ON ALUMINIUM CORROSION IN 0.3M HYDROCHLORIC ACID SOLUTION[ ]


Aluminium (Al) and its alloys are widely used in many industries such as reaction vessels, pipes, machinery and chemical batteries because of their light weight, high thermal and electrical conductivity as well as high resistance to corrosion in a wide variety of corrosive environments and low cost. Generally, the corrosion resistance of metals, such as Al in corrosive environments, may be attributed to the formation of a protective tightly adhered invisible oxide film on the metal surface. The film reduces the corrosion of such metals. This film is generally stable in the solutions of pH range about 4.5 to 8.5 However, due to the solubility of the film in strong acidic solution, the metal shows high rate of corrosion and dissolution in these conditions.

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