رسائل ماجيستير
English
2012
Study The Effect of Amino Radicals on The Electronic Properties of Silabutadiene Rings
حسين فاضل حسين الجبوري, حيدر محمد عبد الجليل
كلية العلوم-جامعة بابل · العراق
The present work deals with the electronic structure of organic and inorganic molecules of ring form, containing semiconductor atoms. Cyclobutadiene is the original ring before replacing the silicon atoms and amino radicals. The present study includes forty four molecules divided into three groups; they are cyclobutadiene as a basis, silabutadiene as the second group and silacyclobutadiene as a third. 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, chemical potential, hardness, electrophilicity, dipole moment and IR spectra. The calculations are carried out by employing the Gaussian 03 program.
The geometry optimization for cyclobutadiene and silabutadiene have been found in good agreement with experimental data, but for the other molecules we have not found reference data, so this study supplies new data in this feature. The calculated total energy for cyclobutadiene molecule has found in good agreement with the previous study, but for the other molecules we have not found similar studies.
The ionization potential, electron affinity, chemical potential, hardness, dipole moment, electrophilicity and IR spectra have been found with varying differences for each molecule.
The studied molecules are more reactive, also the hardness and energy gap decrease with increasing the silicon atoms and amino radicals added compared with the original ring. This means that replacing of the silicon atoms and amino radicals lead to new electronic materials such as 4-monoamino 1,2,3-trisilacyclobutadiene molecule.
