Theoretical Study for the Effect of Hydroxyl Radical on the Electronic Properties of Cyclobutadiene Molecular

Abstract

The present work deals with the electronic properties of organic molecules in form ring, containing semiconductor atoms. Cyclobutadiene is the original ring before replacing the hydrogen atom by hydroxyl radical. Density functional theory with B3LYP/6-21G level has been used to find the electronic structure and electronic properties of the studied molecules. The effect of substitute on cyclebutadiene molecule is discussed on the basis of the calculated electronic properties. It is included total energy, energy gap, ionization potential, electronic affinity and electrophilicity, with comprehensive analysis of the calculated highest-occupied and lowest-unoccupied orbital (HOMO and LUMO respectively) energies. The results in this study show that the calculated electronic properties for cyclebutadiene have been found a good agreement with the previous studies. For other molecules, we have not found a reference data, so this study supplies a new data in this aspect. These calculations have been performed using Gaussian 03 package.

Key words: cyclobutadiene, energy gap, ionization potential and electron affinity.