Solute-solvent interaction and DFT studies on bromonaphthofuran 1,3,4-oxadiazole fluorophores for optoelectronic applications.

In the present work, computational and experimental studies were carried out to explore the photophysical properties of bromonaphthofuran substituted 1,3,4-oxadiazole derivatives for optoelectronic applications. Density functional theory (DFT) was used to demonstrate the electronic and optical properties of the synthesised molecules. The theoretical ground state dipole moments of the fluorophores in gas and solvent environments were also computed using Gaussian 09W software. Further, the HOMO-LUMO energies of the fluorophores determined using DFT agree well with the experimental values. Molecular electrostatic potential 3D plots were used to identify the sites which are electrophilic and nucleophilic in nature. Dipole moment of both the fluorophores in ground and excited states were determined experimentally. The excited state dipole moments being higher than that of the ground state shows the redistribution of electron densities in the excited state than in the ground state in both the fluorophores. The solute-solvent interactions, both specific and non-specific, were assessed using Catalan parameters. Further, the nature of chemical reactivity was determined based on global descriptors. The photophysical properties of the fluorophores studied suggest their potential use as promising candidates for organic light emitting diode (OLED), solar cell and chemosensor applications.

A simple software for swift computation of photon and charged particle interaction parameters: PAGEX.

PAGEX is a compact and user-friendly cross-platform software developed for swift computation of photon (X-ray and γ-ray) and charged particle interaction parameters for various applications. It is designed based on well-established theoretical formulations and computational techniques integrating various Python packages to effectively calculate parameters such as partial/total photon interaction cross-sections and mass attenuation coefficients, charged particle mass stopping powers and cross-sections, effective atomic number and electron density, mass-energy absorption coefficient, KERMA and build-up factors over a wide energy range. This tool is capable of generating both tabular and graphical outputs which can be saved in any user desired format. PAGEX has been verified against other widely employed software and databases, demonstrating good agreement. This software which facilitates robust computation is freely available from the authors.

Natural polymer-based hydrogels as prospective tissue equivalent materials for radiation therapy and dosimetry.

Natural polymer-based hydrogels have been extensively employed in tissue engineering and biomedical applications, owing to their biodegradability and biocompatibility. In the present work, we have investigated the efficacy of hydrogels such as agarose, hyaluronan, gelatin, carrageenan, chitosan, sodium alginate and collagen as tissue equivalent materials with respect to photon and charged particle (electron, proton and alpha particle) interactions, for use in radiation therapy and dosimetry. Tissue equivalence has been investigated by computing photon mass energy absorption coefficient (µen/ρ), kinetic energy released per unit mass (KERMA), equivalent atomic number (Zeq) and energy absorption build-up factors (EABF) relative to human tissues (soft tissue, cortical bone, skeletal muscle, breast tissue, lung tissue, adipose tissue, skin tissue, brain) in the energy range of 0.015-15 MeV. Ratio of effective atomic numbers (Zeff) have been examined for tissue-equivalence in the energy range of 10 keV-1 GeV for charged particle interactions. Analysis using standard theoretical formulations revealed that all the selected natural polymers can serve as good tissue equivalent materials with respect to all human tissues except cortical bone. Notably, sodium alginate, collagen and hyaluronan are found to have radiation interaction characteristics close to that of human tissues. These results would be useful in deciding on the suitability of a natural polymer hydrogel as tissue substitute in the desired energy range.

Micro and nano Bi2O3 filled epoxy composites: Thermal, mechanical and γ-ray attenuation properties.

Polymer composites have attracted considerable attention as potential light-weight and cost-effective materials for radiation shielding and protection. In view of this, the present work focusses on development of lead-free composites of diglycidyl ether of bisphenol A (DGEBA) epoxy resin with micro (~ 10 µm) and nano (~ 20 nm) bismuth (III) oxide (Bi2O3) fillers, using solution casting technique. Thermal, mechanical and γ-ray attenuation properties of the composites were studied by varying the filler loading. Inclusion of the fillers into epoxy matrix was confirmed both structurally and morphologically by XRD and SEM, respectively. Thermogravimetric analysis (TGA) showed the thermal stability of composites to be as high as 400 °C. The nanocomposites exhibited relatively higher thermal stability than their micro counterparts. Among the composites, 14 wt% nano-Bi2O3/epoxy composites showed highest tensile strength of 326 MPa, which is about 38% higher than 30 wt% micro Bi2O3/epoxy composites. Mass attenuation coefficients (µ/ρ) of the composites were evaluated at γ-ray energies ranging from 0.356 to 1.332 MeV. Nanocomposites showed better γ-ray shielding at all energies (0.356, 0.511, 0.662, 1.173, 1.280 and 1.332 MeV) than micro composites with same filler loading. These studies revealed the significance of nano-sized fillers in enhancing overall performance of the composites.

Effective atomic number and electron density of some biologically important lipids for electron, proton, alpha particle and photon interactions.

X-ray, γ-ray and charged particle interaction parameters of biomolecules are useful in medical diagnosis and radiation therapy as exposure to radiations can cause energy of photons and charged particles to be deposited in body through various interaction processes. With this in view, the effective atomic number (Zeff) and electron density (Neff) of some biologically important lipids for X-ray, γ-ray and charged particle interactions were studied in the energy range 10 keV-500 MeV using logarithmic interpolation method. A non-monotonic variation in Zeff values was observed for protons and alpha particles in low and intermediate energy regions respectively whereas a sudden increase in Zeff was observed for electron interaction in higher energy region. Zeff values were maximum in higher energy region for total electron interactions whereas maximum values of Zeff for total alpha particle interactions were at relatively lower energies. Highest Zeff values were found at lower energy region of photoelectric absorption dominance for photon interactions. Variation in Neff seems to be similar to variation in Zeff as they are inter-related.

Synthetic polymer hydrogels as potential tissue phantoms in radiation therapy and dosimetry.

The efficacy of synthetic polymers as hydrogel phantoms for radiation therapy and dosimetry has been investigated for photon and charged particle (electron, proton and alpha particle) interactions. Tissue equivalence has been studied in terms of photon mass energy-absorption coefficients, KERMA (kinetic energy released per unit mass), equivalent atomic number and energy absorption build-up factors, relative to human tissues (skin, soft tissue, cortical bone and skeletal muscle), in the energy range 0.015-15 MeV. For charged particle interactions, ratio of effective atomic number is examined for tissue-equivalence in the energy region of 10 keV-1 GeV. Well established theoretical formulations are used for computation of photon mass-energy absorption effective atomic number, electron density and KERMA. Five-parameter geometric progression (G-P) fitting approximation is used to compute the values of energy absorption build-up factors. Effective atomic number for charged particle interaction is determined using logarithmic interpolation method. Using the analytical methodology, it has been revealed that all the selected synthetic polymers have good tissue-equivalence relative to all tissue except cortical bone. In particular, polyglycolic acid (PGA) and poly-lactic-co-glycolic acid (PLGA) prove to be best substitute material for photon interactions. On the other hand, % difference between effective atomic number for charged particle relative to human tissues is found least for polyethylene glycol (PEG) demonstrating adequate tissue-equivalence. Therefore, the present study is expected to be useful to choose most appropriate phantom material for radiation therapy.

RADON IN GROUNDWATER OF MAGADI TALUK, RAMANAGARA DISTRICT IN KARNATAKA.

Radon is a water-soluble radioactive noble gas produced from the alpha decay of 226Ra in uranium series. Its presence in drinking water and open air increases the risk of lung and intestinal cancers in human beings. In view of this, radon concentration in groundwater and its dose due to inhalation and ingestion to the population of Magadi taluk of Ramanagara district in Karnataka state, India was studied. The groundwater samples were analyzed for radon concentration using emanometry technique. The study showed that the radon concentration in this area varied from 27.4 ± 1.0 to 167.5 ± 3.9 Bq/L and the effective dose ranged from 104.2 ± 2.7 to 636.2 ± 11.0 µSv/a. The study also revealed that 95% of the 37 samples studied showed higher radon concentration compared to the UNSCEAR recommendation (40 Bq/L) and all the samples showed higher than the USEPA recommendation (11.1 Bq/L). Ten samples have concentration above the maximum permissible level prescribed by WHO (100 Bq/L). The groundwater samples are found to be slightly alkaline within the permissible limit of Indian Standards.

Effect of solvents on photophysical properties and quenching of 2-{[3-(1H-benzimidazole-2-yl) phenyl] carbonoimidoyl}phenol.

The effect of solvents of varying polarity on the absorption and fluorescence emission of the Schiff base, 2-{[3-(1H-benzimidazole-2-yl) phenyl]carbonoimidoyl}phenol, was studied using Lippert-Mataga bulk polarity function, Reichardt's microscopic solvent polarity parameter and Kamlet's multiple linear regression approach. The spectral properties follow Reichardt's microscopic solvent polarity parameter better than Lippert-Mataga bulk polarity parameter, indicating the presence of both general solute-solvent interactions and specific interactions. Catalan's multiple linear regression approach indicates the major role of solvent polarizability/dipolarity influence compared with solvent acidity or basicity. The solvatochromic effect was utilized to calculate the dipole moments of ground and excited states of the Schiff base using different methods. Bathochromic shift in the emission spectrum and the increase in dipole moment in the excited state signifies the intramolecular charge transfer character in the emitting singlet state. Fluorescence quenching by aniline was also studied in 1,4-dioxane and n-butanol, and the results were analyzed using sphere of action static quenching and finite sink approximation models.