US EPA

6927058 

Journal Article 

Electro-optical parameters of some benzene derivatives obtained by molecular orbital calculations 

Dimitriu, M; Ivan, LM; Dorohoi, DO; , 

2008 

1 

Revista de Chimie
ISSN: 0034-7752
EISSN: 2668-8212 

CHIMINFORM DATA S A 

BUCHAREST 

216-219 

WOS:000254801400019 

A series of structural and physico-chemical properties of some monosubstitated 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.