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Abstract of Emerging Trends in Scientific Research, 2014, Vol.1
DOI: 10.18488/journal.1002/2014.1/1002.1
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Theoretical Study for the Effect of Hydroxyl Radical on the Electronic Properties of Cyclobutadiene Molecular

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1st International Conference on Emerging Trends in
Scientific Research
15-16 March, 2014
Pearl International Hotel Kuala Lumpur, Malaysia

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

  1. 1. Abstract of Emerging Trends in Scientific Research, 2014, Vol.1 DOI: 10.18488/journal.1002/2014.1/1002.1 1st International Conference on Emerging Trends in Scientific Research 15-16 March, 2014 Pearl International Hotel Kuala Lumpur, Malaysia Conference Website: www.pakrdw.com 67 Paper ID: 289/14/1 st ICETSR Theoretical Study for the Effect of Hydroxyl Radical on the Electronic Properties of Cyclobutadiene Molecular M. S.Mohammed1 --- I.H.Kadhim2 1 Department of Physics, College of Science ,University of Babylon 2 Department of Physics, College of Education for Pure Sciences, University of Babylon 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. Keywords: Cyclobutadiene, Energy gap, Ionization potential and electron affinity.

1st International Conference on Emerging Trends in Scientific Research 15-16 March, 2014 Pearl International Hotel Kuala Lumpur, Malaysia

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