چكيده لاتين :
In this study, by using computational methods B3LYP 6-31g* and EPR-III, structure of
B18N18 and Al6B12N18 optimized with application Gaussian software. The electronic, structural and
spectral properties of B18N18 and Al6B12N18 have been examined. The results show that by
replacing the lighter atoms with heavy atoms (Al) electron energy and dipole moment increases. Using
output optimization, calculations Frequencies (FREQ) and Natural Bond Orbital (NBO) done for both
structure. Frequencies calculations used to derive thermodynamic results and spectra of NBO
calculations to determine the electron density of different levels, energy levels and related parameters
such as ionization energy and electron energy, the share of hybrid and hybrid orbitals are performed.
