THEORETICAL STUDIES ON THE STRUCTURAL PROPERTIES OF 2,3-bis(FURAN-2-YL)PYRAZINO-[2,3-f][1,10]PHENANTHROLINE
Z. Sadeghian
Department of Chemistry, Faculty of Science, Imam Khomeini International University, Qazvin, Iran
sadeghianzahra421@yahoo.com
Keywords: 2,3-bis(furan-2-yl)pyrazino[2,3-f][1, 10]phenanthroline, density functional theory, theoretical calculations, LanL2DZ level, B3LYP level
Abstract
This paper reports the optimized geometrical parameters of the stationary point for 2,3-bis(furan-2-yl)pyrazino[2,3-f][1,10]phenanthroline. The calculations are performed using the density functional theory (DFT) method at the B3LYP/ LanL2DZ level. Bond lengths and bond angles are determined for the compound and the amount of bond hybridization is calculated according to the natural bond orbital theory (NBO). The energy of frontier orbitals (HOMO and LUMO) are computed. In addition, the calculated data are accurately compared with the experimental results. This comparison shows that our theoretical data are in reasonable agreement with the experimental values.
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