This work revealed the spherical aromaticity of some inorganic E4 cages and their protonated E4H+ ions (E=N, P, As, Sb, and Bi). For this purpose, we employed several evaluations like (0D-1D) nucleus independent chemical shift (NICS), multidimensional (2D-3D) off-nucleus isotropic shielding σiso(r), and natural bond orbital (NBO) analysis. The magnetic calculations involved gauge-including atomic orbitals (GIAO) with two density functionals B3LYP and WB97XD, and basis sets of Jorge-ATZP, 6-311+G(d,p), and Lanl2DZp. The Jorge-ATZP basis set showed the best consistency. Our findings disclosed non-classical aromatic characters in the above molecules, which decreased from N to Bi cages. Also, the results showed more aromaticity in E4 than E4H+

Clausena excavata (Lour.), locally known as “Kemantu hitam,” is a common plant in Malaysian folklore medicine. This study evaluated the antioxidant properties of the solvent extracts of C. excavata leaves and determined the acute toxicity of methanolic extract C. excavata (MECE) leaves in Sprague‐Dawley rats. Harvested leaves were dried and subjected to solvent extraction using petroleum ether, chloroform, ethyl acetate and methanol in succession. The antioxidant activity of each extract was determined using the ferric‐reducing antioxidant power (FRAP) and 2,2‐diphenyl‐1‐picryl dihydrazyl (DPPH) radical scavenging activity. The total pheno

Electronic properties such as density of state, energy gap, HOMO (the highest occupied molecular orbital) level, LUMO (the lowest unoccupied molecular orbital) level and density of bonds, as well as spectroscopic properties like infrared (IR), Raman scattering, force constant, and reduced masses for coronene C₂₄, reduced graphene oxide (rGO) C₂₄O₅and interaction between C₂₄O₅and NO₂gas molecules were investigated. Density functional theory (DFT) with the exchange hybrid function B3LYP with 6-311G** basis sets through the Gaussian 09 W software program was used to do these calculations. Gaussian view 05 was em

There is an interesting potential for the use of GFRP-pultruded profiles in hybrid GFRP-concrete structural elements, either for new constructions or for the rehabilitation of existing structures. This paper provides experimental and numerical investigations on the flexural performance of reinforced concrete (RC) specimens composite with encased pultruded GFRP I-sections. Five simply supported composite beams were tested in this experimental program to investigate the static flexural behavior of encased GFRP beams with high-strength concrete. Besides, the effect of using shear studs to improve the composite interaction between the GFRP beam and concrete as well as the effect of web stiffeners of GFRP were explored. Encasing the GFRP

This study aimed to obtain a local isolation of Aspergillus niger and then studied its ability to produce citric acid from raw materials available locally using solid state fermentation. Six local isolates were collected from different sources including some samples of the damaged fruits such as grapefruit, oranges and sindi. Wheat bran was used as a raw material or as culture medium for the production of citric acid from the collected isolates. The conditions for citric acid production were determined by humidity percentage of 1: 1 (water: culture medium), temperature of 28 C, pH 4 and inoculum dose with 5× 106 spore/ml and for 3 days of incubation. The orange was the best model for citric acid production with a concentration of 12.8 mg/m

Both traditional and novel techniques were employed in this work for magnetic shielding evaluation to shed new light on the magnetic and aromaticity properties of benzene and 12 [n]paracyclophanes with n = 3–14. Density functional theory (DFT) with the B3LYP functional and all-electron Jorge-ATZP and x2c-TZVPPall-s basis sets was utilized for geometry optimization and magnetic shielding calculations, respectively. Additionally, the 6-311+G(d,p) basis set was incorporated for the purpose of comparing the magnetic shielding results. In addition to traditional evaluations such as NICS/NICSzz-Scan, and 2D-3D σiso(r)/σzz(r) maps, two new techniques were implemented: bendable grids (BGs) and cylindrical grids (CGs) of ghost atoms (Bqs). BGs a