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

Prediction of accurate values of residual entropy (SR) is necessary step for the
calculation of the entropy. In this paper, different equations of state were tested for the
available 2791 experimental data points of 20 pure superheated vapor compounds (14
pure nonpolar compounds + 6 pure polar compounds). The Average Absolute
Deviation (AAD) for SR of 2791 experimental data points of the all 20 pure
compounds (nonpolar and polar) when using equations of Lee-Kesler, Peng-
Robinson, Virial truncated to second and to third terms, and Soave-Redlich-Kwong
were 4.0591, 4.5849, 4.9686, 5.0350, and 4.3084 J/mol.K respectively. It was found
from these results that the Lee-Kesler equation was the best (more accurate) one

We have investigated the photoemission and electronic properties at the PTCDI molecules interface on TiO2 and ZnO semiconductor by means of charge transition. A simple donor acceptor scenario used to calculate the rate for electron transfer of delocalized electronics in a non-degenerately TiO2 and ZnO electrodes to redox localized acceptors in an electrolytic. The dependent of electronic transition rate on the potential at contact of PTCDI with TiO2 and ZnO semiconductors, it has been discussion using TiO2 and ZnO electrodes in aqueous solutions. The charge transfer rate is determining by the overlapping electronic coupling to the TiO2 and ZnO electrodes, the transition energy, potential and polarity media within the theoretical scenario of

In the present research, the electrical properties which included the ac-conductivity (σac), loss tangent of dielectric (tan δ) and real dielectric constant (ε’) are studied for nano polycarbonate in different pressures and frequencies as a function of temperature these properties were studied at selective temperature gradients which are (RT-50-100-150-250)°C. The results of the study showed that the values of dielectric constant and dissipation factor increase with increasing pressure and temperature and decreases by increasing frequency. And the results of electrical conductivity showed that it increases with increasing temperature, pressure and frequency.

The multi-dentate Schiff base ligand (H2L), where H2L=2,2'-(((1,3,5,6)-1-(3-((l1-oxidaneyl)-l5-methyl)-4-hydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-di ene-3,5-diylidene)bis(azaneylylidene))bis(3-(4-hydroxyphenyl)propanoic acid), has been prepared from curcumin and L- Tyrosine amino acid. The synthesized Schiff base ligand (H2L) and the second ligand 1,10-phenanthroline (phen) are used to prepare the new complexes [Al(L)(phen)]Cl, K[Ag(L)(phen)] and [Pb(L)(phen)]. The synthesized compounds are characterized by magnetic susceptibility measurements, micro elemental analysis (C.H.N), mass spectrometry, molar conductance, FT-infrared, UV-visible, atomic absorption (AA), 13C-NMR, and 1H-NMR spectral studies. The characterization of the

The present work includes the preparation and characterization of{Co(II) , Ni(II), Pd(II), Fe(III) , Ru(III),Rh(III), Os(III) , Ir(III) , Pt(IV) and VO(IV)}complexes of a new ligand 4-[(1-phenyl-2,3-dimethyl-3-pyrozoline-5-one)azo]-N,N-dimethylanline (PAD). The product (PAD) was isolated,studies and characterized by phsical measurements,i.e., (FT-IR), (UV) Spectroscopy and elemental analysis(C.H.N). The prepared complexes were identified and their structural geometric were suggested in solid state by using flame atomic absorption, elemental analysis(C.H.N), (FT-IR) and (UV-Vis) Spectroscopy, as well as magnetic susceptibility and conductivity measurements . The study of the nature of the complexes formed in( ethanolic solution) following t

Let be a ring. Given two positive integers and , an module is said to be -presented, if there is an exact sequence of -modules with is -generated. A submodule of a right -module is said to be -pure in , if for every -Presented left -module the canonical map is a monomorphism. An -module has the -pure intersection property if the intersection of any two -pure submodules is again -pure. In this paper we give some characterizations, theorems and properties of modules with the -pure intersection property.

Let be a ring. Given two positive integers and , an module is said to be -presented, if there is an exact sequence of -modules with is -generated. A submodule of a right -module is said to be -pure in , if for every -Presented left -module the canonical map is a monomorphism. An -module has the -pure intersection property if the intersection of any two -pure submodules is again -pure. In this paper we give some characterizations, theorems and properties of modules with the -pure intersection property.