Study The Effect of Amino Radicals on the Electronic Properties of Cyclobutadiene Rings | ||
| Journal of University of Babylon | ||
| Article 1, Volume 22, Issue 1, January 2014, Pages 516-532 | ||
| Authors | ||
| Hayder M. Abduljalil; Hussein Fadhal Hussein | ||
| Abstract | ||
| The present work deals with the electronic structure of organic molecules in form ring, containing semiconductor atoms. Cyclobutadiene is the original ring before replacing the amino radicals. The present study includes six molecules. Density functional theory with B3LYP/3-21G** level has been used to find the electronic structure and physical properties of the studied molecules. It used to investigate the energy gap, total energy, ionization potential, electron affinity and electrophilicity. The calculations are carried out by employing the Gaussian 03 program. The ionizations potential, electron affinity, chemical potential and electrophilicity have been found with varying differences for each molecule, so this study supplies new data in this feature. The studied molecules are more reactive, also the energy gap decrease with increasing the amino radicals added compare with the original ring. This means that replacing of the amino radicals lead to new electronic materials such as 1,2,3,4-tetraamino-cyclobutadiene molecule. | ||
| Keywords | ||
| cyclobutadiene; Energy gap; ionization potential; Electron Affinity; electrophilicity | ||
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