Electro-Optical Parameters of Some Benzene Derivatives obtained by Molecular Orbital Calculations

Abstract

A series of structural and physico � chemical properties of some monosubstituted halogene � derivatives of benzene were analyzed by using HyperChem software package. The bond lengths, the angle between the covalent bonds, atomic charges, the symmetry class, the energies of the ground and excited states, the dipole moments, the polarizabilities, the wavelengths of the electronic transitions and the corresponding oscillator strengths have been obtained and correlated with experimental data published for the studied compounds. The computed molecular polarizability a is directly correlated with the measured halogene atomic electronegativity. A polynomial dependence of order two was evidenced between the valence vibration wavenumber of C-X bond, experimentally determined and the computed polarizability.

Theoretical Study of Some Benzene Derivatives in Water

“…The HyperChem programme [13] offers different methods to analyse the molecules in the free space and in different solvents. The method chosen [13][14][15][16] is very important for the obtained results.…”

Excited State Polarizability of Some Polycyclic Polyenes

“…The optimized structures of the studied compounds by Spartan'14 software [13] are given in figure 1. These are also calculations of the polyene molecular parameters in HyperChem 8.0.6 [14].…”