Theoretical and experimental studies on optically tunable hydrogen bonded liquid crystal complex derived from mesogenic and non-mesogenic aromatic compound

A novel hydrogen bonded liquid crystal (HBLC) complex is synthesized from non-mesogenic benzylmalonic acid (BMA) and mesogenic 4-nonyloxybenzoic acid (9OBA). Structural properties and optimized vibrational frequencies of BMA + 9OBA have been studied by FT-IR spectrum. The weak intermolecular interaction between the molecules is proved by NBO and Mulliken charge distribution analysis. The optical and thermal properties are investigated by POM, DSC, UV-Visible and PL techniques. The present HBLC complex exhibits schlieren textures of nematic, broken focal conic texture of smectic C and multicolored mosaic texture of smectic G phases respectively which is not observed in the pure mesogen (9OBA). The HBLC complex geometry is optimized by DFT method at the level of B3LYP basis set 6311G (d, p). The electronic properties of HBLC complex such as, NBO, HOMO-LUMO, ESP and Mulliken charge distribution are also studied. A noteworthy observation is brought out by identifying the presence of photoluminescence in nematic phase due to the variation in intermolecular interaction of the mesophase. The utility of the same complex is discussed. The phase width, thermal stability factor, tilt angle, phase transition temperature and its enthalpy values are reported.     

Comparative efficacy of Eucalyptus globulus (Labill) hydrodistilled essential oil and temephos as mosquito larvicide

Abstract

In this study Eucalyptus globulus essential oil was tested on major mosquito species and toxicity was compared with temephos. Mortality was calculated after 24?h and 48?h post treatment. In 24?h treatment essential oil show strong larvicidal activity with LC₅₀ and LC₉₀ values were 30.198ppm, 103.389ppm for Anopheles stephensi, 13.578ppm, 106.755ppm for Aedes aegypti; and, 7.469ppm, 32.454ppm for Culex quinquefasciatus and 48?h post treatment LC₅₀ and LC₉₀ values were, 12.576, 49.380ppm for Anopheles stephensi, 7.926, 34.470ppm for Aedes aegypti and 4.408, 21.048ppm for Culex quinquefasciatus. Chemical composition of essential oil using GC-MS and FT-IR analysis shows the presence of 1,8-cineol, (71.7%); α-pinene, (9.14%) as a major compounds. Our findings suggest that essential oil from Eucalyptus globulus leaves can be used for control of mosquito larvae.     

Influence of the degree of ionization on the growth mechanism of poly(diallyldimethylammonium)/poly(acrylic acid) multilayers

pH‐dependent growth laws of the mass coverage Γ(n) of poly(diallyldimethylammonium) chloride and poly(acrylic acid) (PAA) layer‐by‐layer films are analyzed by Quartz Crystal Microbalance‐D. (Attenuated Total Reflection)‐FTIR spectroscopy shows a degree of dissociation of acrylic acid groups in the films identical to that in solution. Apart from pH‐regimes of differently pronounced exponential and linear growth, the corresponding kinetics indicate pH‐dependent adsorption, reorganization, and diffusion processes. As the thickest films form with almost uncharged PAA (low pH), the results can only partly be explained by the dissociation degree of PAA in the film. For intermediate and high pH values chain interdiffusion as a mechanism for nonlinear growth is strongly dependent on the charge density of the PAA chains. However, at low pH other types of interactions, most likely ion–dipole interactions, play a major role in the multilayer growth. Furthermore, a change in the symmetry of growth can be observed in the low to intermediate pH range. © 2017 Wiley Periodicals, Inc. J. Polym. Sci., Part B: Polym. Phys. 2017 , 55, 425–434     

A FT-IR and V-UV Spectroscopic Study of Nickel-Containing Hydrotalcite-Like Compounds, [Ni1−xAlx(OH)2](CO3)x/2.nH2O

Hydrotalcite-like compounds containing Ni(II) and Al(III) cations and with different Ni/Al ratios in the brucite layers have been prepared and studied using FT-IR and V-UV/DR spectroscopies. It has been found that the local environment of the Ni(II) cations is the same in all cases, occupying octahedral holes, but the orientation of the interlayer carbonate anions changes with the Ni/Al ratio.     

Spectral Analysis of Poly(propyleneamine) Dendrimers Peripherally Modified with 1,8-Naphthalimides

Seven newly synthesized poly(propyleneamine) dendrimers, modified with 1,8-naphthalimides, have been investigated by infrared, UV-vis, and fluorescence spectroscopy. The influence of the nature of the substituents at the C-4 position of the naphthalene ring on the spectral properties of the dendrimers is discussed.     

Antioxidant activity of methimazole-copper(II) bioactive species and spectroscopic investigations on the mechanism of its interaction with Bovine Serum Albumin

Free radical-mediated oxidative stress has been implicated in numerous autoimmune disorders including Graves’ disease. Hyperthyroidism results in a marked increase in intracellular antioxidant enzymes including superoxide dismutase. The later activity is significantly increased in untreated Graves’ patients while treatment with methimazole results in normalization of the free radical and antioxidant activity indices. In this context, and considering the findings mentioned above, the aim of the present study was to evaluate unknown biological activities of methimazole and its methimazole-copper(II) complex investigating their superoxide scavenger power. Under the applied experimental conditions, methimazole did not show superoxide dismutase (SOD) activity while the copper complexes exhibited a strong superoxide radical scavenging capacity. Bearing in mind that the capacity of drugs to bind and/or interact with albumin is essential for their pharmacokinetic and pharmacodynamic properties, a complete investigation of the binding ability of both compounds by using Fourier transform infrared (FT-IR), Raman and Fluorescence spectroscopies, and UV-Vis spectrophotometry was included. Besides, in order to probe the copper ligand environment the EPR spectra of such compounds were analyzed.     

Gamma ray induced changes on vibrational spectroscopic properties of strontium alumino-borosilicate glasses

The present investigation reports the effect of influence of aluminum ions on radiation damage of strontium borosilicate glasses studied by means of spectroscopic (viz., optical absorption (OA), infrared and Raman spectra). The composition of the glasses chosen for the study is 40SrO–xAl₂O₃–(15-x) B₂O₃–40SiO₂ (x = 5, 7.5, 10), all in mol%. The glasses were synthesized by conventional melt quenching method. Later, the samples were exposed to gamma (γ) radiation dose of strengths 10 kGy and 30 kGy with a dose rate of 1.5 Gy/s using ⁶⁰Co as radiation source. The infrared spectra (IR), Raman spectra and optical absorption (OA) spectra of the samples were recorded at ambient temperature before and after irradiation. The OA spectra of the pre-irradiated samples do not exhibit any absorption bands in the UV–vis regions and IR and Raman spectra exhibited conventional vibrational bands due to different borate, silicate AlO₄ and AlO₆ structural units. The OA spectra of post irradiated samples exhibited a broad absorption band in the wavelength region 600–750 nm; it is attributed to electron trapped color centers. The intensity of this peak is observed to increase with increase of the γ-ray dose. Considerable changes in the intensities of various bands in the IR and Raman spectra were also observed. The changes were explained based on structural modifications taking place in the glass network due to γ-ray irradiation and finally it is concluded that the glasses mixed with 10.0 mol% of Al₂O₃ are relatively more radiation resistant.     

Molecular docking,quantum chemical computational and vibrational studies on bicyclic heterocycle “6-nitro-2,3-dihydro-1,4-benzodioxine”: Anti-cancer agent

The heterocyclic aromatic compounds are primarily used to make pharmaceutical and agrochemicals. In addition, these compounds can be chosen as antioxidants, corrosion inhibitors, electro and opto-electronic devices, polymer material, dye stuff, developers, etc. On the account of this, the heterocyclic aromatic 6-nitro-2,3-dihydro-1,4-benzodioxine (6N3DB) was chosen and the structure is optimized to predict the important properties of it. The structural parameters such as bond length and bond angle have been obtained by DFT/B3LYP/6-311++G(d,p) basis set to know the geometry and orientation of 6N3DB. The molecule has been characterized by FT-IR and FT-Raman spectroscopic techniques to predict the functional groups, vibrational modes and aromatic nature of 6N3DB. The chemical shifts of ¹H and ¹³C have been obtained experimentally and compared with the theoretical data. The parameters such as the band gap between HOMO-LUMO orbitals, λ_max, and electron transition probability in frontier orbitals have been estimated to know the NLO and corrosion inhibition activity. HOMO-LUMO orbital diagram has been obtained for different energy levels and their band gap energies have been compared with UV–vis band gap values. The chemical significance of the molecule has been explained using ELF, LOL, and RDG. The binding energy and intermolecular energy values indicate that the title compound possesses anti-cancer property through hydrolase inhibition activity.     

Chemical characterization and ultrastructure study of pulp fibers

Understanding the ultrastructure and chemical characterization of pulp fibers is highly important in utilizing wood as a raw material in a wide scope of applications, such as forest biomass-based biorefineries and low-cost renewable materials. The observation of the ultrastructure is not possible without advanced microscopy and spectroscopy techniques. Therefore, this study focuses on exploring the ultrastructure of pulp fibers with helium ion microscopy (HIM) and scanning electron microscopy (SEM). For the analysis of chemical characterization in the pulp fibers, Raman spectroscopy, Fourier transform infrared spectroscopy (FT-IR), and X-ray photoelectron spectroscopy (XPS) were performed. For these studies, the pulp fiber samples were obtained mainly from three different wood species, i.e. spruce, birch and eucalyptus. They were received in the never dried state and dried with a critical point drier (CPD) to minimize pore collapse. The spectroscopy results showed a strong signal from crystalline cellulose and confirmed the absence of lignin after Kraft pulping and bleaching. However, with XPS about 2% of lignin was detected in eucalyptus pulp. The results obtained with the microscopy techniques are compared and indicating the nanofibril size, shape, surface roughness as well as their orientation in pulp fibers. To our knowledge, this is the first time that HIM is applied to study the ultrastructure of pulp fibers and compared against more conventional microscopy and spectroscopy techniques. The main differences between HIM and SEM were found to be related to the focusing and magnification. The individual nano- and microfibrils as well as their bundles were more easily visible with HIM than with SEM. Also, with HIM it was possible to get the total area in focus at once which was not the case with SEM. The increased understanding of the ultrastructure and chemical composition of wood pulp enhance the development of novel wood-based products and processes for their manufacture.