Ground state energy, electronic and chemical properties prediction of acenes derivatives for organic electronic: a DFT insight

The ground state energies, energy gaps Egap, HOMO and LUMO energies, electron affinity and ionization potential are calculated at the level of HF/6-311G and DFT-B3LYP/6-311G exchange level and basis set. The results show good agreement when compared with theoretical and the experimental values. It was found that the ground state energy of the system, gaps energy, electrophilicity, electronegativity and chemical hardness decreased with the increase in the number of acenes ring. From HOMO and LUMO energies, Ionization energies and electron affinity results, they show an improvement compare to the acenes molecules. Pentacene and the predicted molecules exhibit good electronic properties

Ground state energy, electronic and chemical properties: an investigation of linear acenes (n=1 to 7) linked thiophene for organic electronic material

We report a theoretical study of linear acene (n=1 to 7) linked thiophene functionality. The total ground state energies, HOMO-LUMO energy gap, frontier orbitals energies, electron affinity and ionization potential are calculated at DFT-B3LYP/6-311G* and MP2/6-311G* exchange level of the theory and basis set. The results show a good agreement when compared with the theoretical and experimental values. It is found that total ground energy of the system, HOMO-LUMO gaps energy, electrophilicity, electronegativity and chemical hardness decrease with the increasing number of electrons or acenes ring. The global chemical indices; electronegativity (χ) , electrophilicity (ɷ) and chemical hardness (ɳ) is observed to decrease as the number of electrons in acenes ring increase, whereas softness(S) and chemical potential (µ) increases with the increasing number of electrons around molecules. Also, the frontier orbital energies, Ionization energies, and electron affinity results show an improvement as compared to the acenes molecules

Association of Clinicopathological features of Cholecystitis with Helicobacter Pylori Infection in Gall bladders

Background: Helicobacter pylori (H. pylori) have been associated with gastritis, but its presence in other parts of the gastrointestinal system has not been studied much. Few previous studies have identified “H. pylori” in gallbladder and found its association in causing cholecystitis and gallstones, but there is limited data showing a significant association in Pakistan. This study was designed to identify H. pylori microorganism in cholecystitis patients and find its association with the morphological changes seen in the affected gall bladders. Material and Methods: All patients with acute and chronic cholecystitis admitted in Akbar Niazi Teaching Hospital (ANTH) between the ages of 18 and 80 years from January 2017 till March 2019, who underwent cholecystectomy, were included in the study. Gall bladder specimens were sent to Pathology department, ANTH after surgery and were analyzed for the presence of H pylori bacteria using Hematoxylin and Eosin and Giemsa staining. Signs of inflammation, hyperplasia, metaplasia, mucosal atrophy or erosion, lymphoid infiltration, fibrosis, cholesterolosis or any other morphological changes were also noted. Association of H. pylori with cholecystitis and other morphological changes were assessed by Chi Square analysis. P value less than 0.05 was considered statistically significant.Results: Chronic cholecystitis was present in 91% cases and acute cholecystitis in 9%. Other histological findings were Hyperplasia (10%), Metaplasia (15%), Fibrosis (79%), Cholesterolosis (19%) and ulcerations (36%). H pylori was found in 17% of gall bladders and all the cases were of chronic cholecystitis, with 11.7% males and 88% females. Gallstones were present in 76.4% cases and were more common in 41-60 years’ age group (64.7%). Other histological findings seen in H. pylori positive cases were; Hyperplasia in 11.7% cases, Metaplasia in 17.6%, Fibrosis in 94.1%, cholesterolosis in 23.5% and ulcerations in 17.6% cases. Association of H. pylori with gender, cholecystitis, gall stones, histological features and age distribution was non-significant.Conclusion: Although H. pylori infection has been found in cases of chronic cholecystitis and gall stone formation, its association with cholecystitis and other morphological changes could not be proved. Hence, it is uncertain whether H. pylori eradication in patients with gastritis can prevent cholecystitis or gall stones formation

Theoretical investigations of β-tricalcium

Beta-tri-calcium phosphate (β-TCP) materials have gained a great deal of research considerations in biomaterial area due to their excellent biocompatibility and identical chemical compositions to the natural teeth and bones. Therefore, the β-TCP compound can be used as coatings, cement and composites as well as biocompatible ceramics for medical and dental applications. Electronic and optical properties for β-TCP compound have been investigated using density functional theory (DFT). For the calculations, we used full potential linear augmented plane wave method (FPLAPW), within three types of approximations along with local density approximations (LDA), generalized gradient approximations (GGA) and Modified Becke-Johnson (mBJ) to get the effect of the exchange and correlation in our calculations to get an accurate results. The computed band gap values for (β-TCP) compound using LDA, GGA, and mBJ-GGA approximations are 5.5 eV, 5.9 eV and 6.8 eV respectively. This is also predicted that the chemical bonding in this compound is a kind of combination of covalent and ionic character that is in a line with the experimental findings. The optical parameter, static dielectric constant ε1(0) reaches the values of 3.23681 (eV) at 0 GPa for the β-TCP compound. The obtained results are of vital nature for rising the quality of the electronic and optical properties of this material, and provide more evidence to fabricate novel Beta-Tri-calcium phosphate biomaterials for medical and dental applications

Characterization of Thermal, Ionic Conductivity and Electrochemical Properties of Some p-Tosylate Anions-Based Protic Ionic Compounds

Kingdom of Saudi Arabia, Award Number (2-17-01-001-0042In the present work, six protic ionic liquid (PIL) compounds based on p-toluene sulfonic acid [PTSA] anion along with different cations viz. tetraethylenepentammonium [TEPA], triethy-lammonium [TEA], pyridinium [Py], N-methylpiperidinium [Pip], 1-methylimidazolium [Im], and N-methylpyrrolidinium [Pyrr] were synthesized using the standard neutralization reaction method. The structural characterization of these compounds was achieved using FTIR,1H and13C NMR spectroscopies. Thermal behavior was studied using differential scanning calorimetry to determine the melting point (Tm) and crystallization (Tc ) temperatures. Thermogravimetric analysis was carried out to determine the thermal stability and degradation temperatures (Tdec) and to ascertain the hygroscopic or hydrophobic nature of the synthesized compounds. Structural effects on the outcome of various properties were witnessed and discussed in detail. Electrochemical impedance spectroscopy was utilized to study the electrical transport properties of the PILs at different temperatures. Cyclic voltammetry was performed to analyze the electrochemical stability of these PILs. Low values of activation energy indicating easy proton transportation along with good electrochemical stability make the PILs a potential candidate for use in the preparation of polymer electrolytes membranes for fuel cell applications.publishersversionpublishe

Studies on Polybenzimidazole and Methanesulfonate Protic-Ionic-Liquids-Based Composite Polymer Electrolyte Membranes

Funding Information: This project was funded by the National Plan for Science, Technology and Innovation (MAARIFAH), King Abdulaziz City for Science and Technology, Kingdom of Saudi Arabia, Award Number (2-17-01-001-0042). Publisher Copyright: © 2023 by the authors.In the present work, different methanesulfonate-based protic ionic liquids (PILs) were synthesized and their structural characterization was performed using FTIR, 1H, and 13C NMR spectroscopy. Their thermal behavior and stability were studied using DSC and TGA, respectively, and EIS was used to study the ionic conductivity of these PILs. The PIL, which was diethanolammonium-methanesulfonate-based due to its compatibility with polybenzimidazole (PBI) to form composite membranes, was used to prepare proton-conducting polymer electrolyte membranes (PEMs) for prospective high-temperature fuel cell application. The prepared PEMs were further characterized using FTIR, DSC, TGA, SEM, and EIS. The FTIR results indicated good interaction among the PEM components and the DSC results suggested good miscibility and a plasticizing effect of the incorporated PIL in the PBI polymer matrix. All the PEMs showed good thermal stability and good proton conductivity for prospective high-temperature fuel cell application.publishersversionpublishe

Strontium ion concentration effects on structural and spectral properties of Li4Sr(BO3)(3) glass

Optimizing the concentration of host borate glass system to achieve a superior thermal and structural stability is challenging for sundry applications. A series of lithium strontium borate (LSBO) glasses with composition of (85 - x) H3BO3 - 15Li2CO3 - xSrCO3, where x = 5, 7.5, 10, 12.5 and 15 mol% are prepared via melt quenching technique. Synthesized glasses are thoroughly characterized using XRD, FTIR, DTA, FESEM, PL, and UV-vis-NIR measurements to determine the influence of strontium (Sr2+) ion concentration on thermal, physical, and structural properties of the glasses. XRD pattern confirms the amorphous nature of all samples. The FESEM images verify their homogeneous and transmitting surface morphology. Physical properties are determined in terms of glass density, molar volume, molar refractivity, polaron radius, inter-nuclear distance, field-strength, and ion concentration. Glass density is found to increase from 2.53 to 2.95 g/cm3 with increasing Sr2+ ion contents. FTIR spectra exhibit the presence of two fundamental peaks in the range of 700-1070 cm-1 corresponding to the trigonal and tetrahedral stretching vibrations of BO3 and BO4 units. These peaks show a shift with the increase of modifier concentration. DTA results display peaks for glass transition, crystallization and melting at 500, 600 and 900°C, respectively. Prepared samples are highly stable with Hurby parameter ~ 0.5. The direct, indirect band gap and Urbach energy calculated from the absorption edge of UV-vis-NIR spectra lie within 3.4-3.8 eV and 3.84-3.93 eV, 3.84-3.25 eV, respectively. The observed increase in refractive index from 2.17-2.19 is ascribed to the conversion of BO4 into BO3 units. Room temperature PL spectra under 430 nm excitations display two peaks centered at 482 and 526 nm accompanied by slight peak shift towards the lower wavelength due to the formation of new complexes in the glass network. Results are analyzed via different mechanism and compared. Excellent features of the results nominate these compositions potential for solid state lasers, photonic devices, and optical fibers applications

Optimization of thermoluminescence response of copper doped zinc lithium borate glass co-doped with Na2O

Establishing the basic procedures that will influence the enhancement of the TL yield of a phosphor is paramount in the issue of dosimetry. Melt quenching method was adopted in synthesizing lithium borate glass modified with ZnO, doped with CuO and codoped with Na2O. The structural and optical properties of zinc lithium borate and some TL properties of copper doped zinc lithium borate were reported in our previous works. The amorphous nature of the prepared glasses was confirmed by x-ray diffraction analysis (XRD). Physical properties of the glass were obtained via Archimedes principle. The copper doped zinc lithium borate was co-doped with different concentration of Na2O (0.025 mol % to 0.1 mol %). The glasses were irradiated with 4 Gy dose of gamma rays using 60Co gamma cell. The highest TL response was recorded against 0.05 mol% concentration of Na2O. The best settings for TLD reading of the proposed TLD were determined. The optimal annealing temperature and time for this composition was found to be 300 oC and 50 min respectively. The best heating rate at which the new TLD can be readout was 3 oC S-1

Antidiabetic potential of Moringa oleifera Lam. leaf extract in type 2 diabetic rats, and its mechanism of action

Purpose: To explore the antidiabetic potential of Moringa oleifera leaf extract in type 2 diabetic rats, and the underlying mechanisms.Methods: Streptozotocin (STZ) at a dose of 40 mg/kg was given to high fat diet (HFD)- fed rats to induce type 2 diabetes. M. oleifera leaf extract at doses 100, 200 and 400 mg/kg were given to 3 groups of type 2 diabetic rats. The area under curve (AUC) of glucose and homeostasis model assessment of insulin resistance (HOMA-R) were calculated using appropriate formulas, whereas levels of glucose,insulin, peroxisome proliferator activated receptor-γ (PPARγ, dipeptidyl peptidase-IV (DPP-IV) and inflammatory cytokines (IL-6, IL-1β and TNFα) were assayed using ELISA kits.Results: The leaf extract of M. oleifera significantly reduced the levels of glucose, insulin and cytokines in treated type 2 diabetic groups (p < 0.05). DC group had significantly increased AUC for glucose, whereas the extract-treated groups showed significant  decrease in glucose AUC. There was significant decrease in insulin sensitivity parameters, as indicated by increase in HOMA-R and decrease in PPARγ levels in the DC group (p < 0.05). However, treatment with the M. oleifera extract reversed this trend via marked decrease in HOMA-R level and significant rise in PPARγ level. In contrast, the extract had no effect on DPP-IV concentration in diabetic treated groups (p < 0.05).Conclusion: These results indicate that M. oleifera leaf extract mitigates hyperglycemia in type 2 DM by modulating hyperinsulinemia, PPARγ and inflammatory cytokines. Thus, the extract is a potential source of drug for the management of type 2 DM. Keywords: Moringa oleifera, Diabetes mellitus, Streptozotocin, Peroxisome proliferator activated receptor-γ, Dipeptidyl peptidase I

Thermoluminescence response of nanoparticles gold doped lithium borate glass subjected to photon irradiation

The absorption coefficient of Borates glass is much closed to human body tissue. This fact makes borates as an ideal material for thermoluminescence material either for medical or environmental application. In this study, a glass system of 15% Li2CO3+ 85% H3BO3 doped with 0.1mol %nano-gold was prepared by using melt-quenching technique. Undoped and Au doped lithium borate glass samples were exposed to Co-60 gamma ray (1.25 MeV) with various doses ranging from 10 to 60 Gy by using Gammacell 220 excel. Various TL properties such as TL glow curve, linearity and sensitivity of the prepared glass were investigated. From the TL glow curve, it was found that the TL intensity increased by addition of Au into the glass system. The TL intensity of Au doped glass increases about 23 times higher than the undoped glass. The study also shows that the doped borate glass has a linear response subjected to Co-60 gamma irradiation at doses ranging from 10 to 60 Gy. The sensitivity of doped glass is about 22 times higher compared to un-doped glass