The spectroscopic properties, potential energy curve, dipole moments, total charge density, Electrostatic potential as well as the thermodynamic properties of selenium diatomic halides have been studied using code Mopac.7.21 and hyperchem, semi-empirical molecular orbital of MNDO-method (modified neglected of differential overlap) of parameterization PM3 involving quantum mechanical semi-empirical Hamiltonian. The relevant molecular parameters like interatomic distance, bond angle, dihedral angle and net charge were also calculated.

The effect of doping by methyl red and methyl blue on the absorption spectra and the optical energy gap of poly (methyl methacrylat) PMMA film have been studied. The optical transmission (T%) in the wavelength range 190-900 nm for films deposited by using solvent casting method were measured. The Absorptance data reveals that the doping affected the absorption edge as a red and blue shift in its values. The films show indirect allowed interband transitions that influenced by the doping. Optical constants; refractive index, extinction coefficient and real and imaginary part of dielectric constant were calculated and correlated with doping.

  In this study a DFT calculation on cyclopropanone, cyclopropandione and cyclopropantrione molecules was performed using the basis function 6-31G ** / MP2 and exchange correlation potential B3-LYP. The results showed that the ground state of all molecules geometry belong to the point group 𝐶2𝑣where a vibronic coupling between the vibrational motion with the electronic ground state in the molecule C3O3 this leads to a reduction in symmetry of the molecule from𝐷3â„Žto 𝐶2𝑣, the driving force of this process is accessing to the electronic configuration complies with Hückel aromatic systems with two electrons. Also in this, study the normal modes of vibration, frequencies, intensities and symm

Hartree-Fock (HF) method relies in the calculations of nonlinear optical properties (NLO) for benzoic acid molecule. Also, another theoretical study is conducted by using the TD-DFT Density Functional Theory through B3LYP/High Base Set 6-311++G (2d,2p) on Gaussian program09. Moreover, an experimental study has been done to obtain the electrons spectrum for benzoic acid with and without ethanol. While the experimental study is done by using UV/VIS. spectrophotometer. Energy gap values of electronic transition between HOMO and LUMO is obtained from theoretical and experimental results. Consequently, the theoretical result for determining the energy gap calculated from EHOMO-LUMO wasvery close to the results of UV / VIS. spectrum. A theoretica

In this study, the sonochemical degradation of phenol in water was investigated using two types of ultrasonic wave generators; 20 kHz ultrasonic processor and 40 kHz ultrasonic cleaner bath. Mineralization rates were determined as a function of phenol concentration, contact time, pH, power density, and type of ultrasonic generator. Results revealed that sonochemical degradation of the phenol conversion was enhanced at increased applied power densities and acidic conditions. At 10 mg/L initial concentration of phenol, pH 7, and applied power density of 3000 W/L, the maximum removal efficiency of phenol was 93% using ultrasonic processor at 2h contact time. Whereby, it was 87% using and ultrasonic cleaner bath at 16h contact time and 150 W

The eaction  of 2 4 .6-trihydroxyactophenonemonohydra1e  with

l hydr.azine monohydrate was realized ti·nder reflu.(( in methanol and i:l.

Jew drops of glacial acetic acid we.re added to give lhe'(int rmediate)

2-(1hydr pno-ctbyt)-benzcne-·1.3.5-r:Qql,       which      reacted     wittl

saEcy.laldehyde. jn methm)ql to gjy;e 'a new :tyRe CNzOi) Ligand  (H:flL]

f(2-{1-[(2-=bydroxy-bertzylide·ne)-bydrazqoo,J-e·thy.1}bcnze·neJ ;3·,5