The molecular geometries of the hydroxyl radical on the monosilacyclobutane molecule have been studied using ab-initio Quantum chemical calculations at the Restricted Hatree-fock (RHF) with 6-31G(d,p) basis set. Also Density functional theory (DFT) at the B3LYP have carried out at the same basis set for inclusion of electron correlation. Cyclobutane is the original Molecule before replacing one carbon by Silicon atom. This led/resulted in the study of three molecules. The electronic properties calculated are Bond length, Bond angle, total energy, energy gap, ionization energy, electron affinity, electophilic index, Hardness and softness. The result in this study show that calculated Bond length, Bond angle and total energy for cyclobutane have been found in good agreement with previous studies. For the 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:
Ab-initio, Cyclobutane, DFT, Bond length, Silicon.
Click to View
Click to View
Click to View
Click to View
Click to View
Click to View
Click to View