A VARIETY of synthetic routes to benzimidazole derivatives have been reported based on different hetero-cyclic rings such as Schiff bases, 2-azetidinone, 4-thiazolidinone and 1,3-oxazepan. Additionally, HOMO-LUMO and vibrational wavenumbers which represents the quantum mechanical calculations of energies, were conducted by Density functional theory (DFT) method at the level of B3LYP with 6-31G(d,p) basis set. FTIR, ¹H NMR spectroscopy and spectral mass spectrometry were used to characterize these compounds; this was followed by measuring the biological activities for gram-negative, gram-positive bacteria and fungi by using diffusion protocol. The outcomes of DFT calculations showed consistency between the experimental values and theoretical of the vibrational and NMR spectroscopy.

In this work, the fusion cross section ,  fusion barrier distribution  and the probability of fusion  have been investigated by coupled channel method  for the systems 46Ti+64Ni, 40Ca+194Pt and 40Ar+148Sm with semi-classical and quantum mechanical approach using SCF and CCFULL Fortran codes respectively. The results for these calculations are compared with available experimental data. The results show that the quantum calculations agree better with experimental data, especially bellow the Coulomb barrier, for the studied systems while above this barrier, the two codes reproduce the data.

In this study, we have developed a mathematical approach to enhance the calculation of the probability of the WKB approximation in the semiclassical approach. This enhanced method was applied to study the total cross section of fusion reaction σfus , the barrier distribution of fusion Dfus and the probability of fusion Pfus for the light systems 6Li+64Zn, 13C+48Ti and 16O+46Ti. A quantum coupled-channel calculation is conducted using CC code with all order coupling to compare it with the calculations of the semiclassical method before and after improvement of the WKB probability. The improved approach used with WKB enhances the semiclassical calculations and more closer our theoretical results to the measured data to be in more agreement with the treatment of quantum mechanics which agrees with the measured data for the total reaction cross section σfus , the distribution of fusion barrier Dfus and the probability of fusion Pfus .

The various properties of the ground and excited electronic states of coumarins 102 using density functional theory (DFT) and time-dependent density functional theory (TDDFT) was calculated by the B3LYP density functional model with 6-31G(d,p) basis set by Gaussian 09 W program. Spectral characteristics of coumarin102 have been probed into by methods of experimental UV-visible, and quantum chemistry. The UV spectrum was measured in methanol. The optimized structures, total energies, electronic states (HOMO- LUMO), energy gap, ionization potentials, electron affinities, chemical potential, global hardness, softness, global electrophilictity, and dipole moment were measured. We find good agreement between experimental data of UV spectrum and TDDFT excitationenergies.

UV/Vis absorption, emission, and excitation spectroscopy with various solvents (dimethyl sulfoxide (DMSO), N,N-Dimethylformamide (DMF), and tetrahydrofuran (THF) and Acetone) at two concentrations (10−4 and 10−5) Mol/L were used to investigate the spectra and photophysical properties of Acridone. Using the integrated emission spectra, the fluorescence quantum yields are calculated. The emission maxima were determined using the red absorption band’s positions and bandwidths. The maximum absorption and emission wavelengths were found to be 390–399 nm and 399–413 nm, respectively, resulting in Stokes shifts of 318.05 and 1142.62 cm-1. Fluorescence spectra have a broad spectral range so that as concentration is increased, each peak shifts toward a long wavelength. It has been discovered that as concentrations increase, the quantum efficiency decreases. The fluorescence quantum yield magnitude is affected by solvents, with THF having the highest value.