Investigation of the structure formed by the furan molecule and Ti atoms/Tin (n=2-5) clusters by using the density functional theorem

In this thesis, formed the result of interaction of the titanium "Ti" atom and titanium clusters "Tin (n=2-5)" with the aromatic furan molecule (C4H4O), molecular systems with different three spin from each other, were theoretically investigated the electronic and molecular structure of them based on the DFT theorem. In the calculations for Research DFT/B3LYP functional and lanl2dz base set was used. For this purpose, the DFT program was used for calculations done on computers. For the obtained molecular structures, three dimensions geometries, energy values, dipole moments, bond lengths, bond angle, IR vibration frequencies, Mulliken atomic charge densities, HOMO (high occupied molecular orbital) and LUMO (low unoccupied molecular orbital) was calculated and shown in detail. In addition, pictures of LUMO, HOMO, HOMO-1 and HOMO-2 molecular orbitals were shown with their energy values. Consequently, result of interacting the molecule Furan with titanium atom, it was determined that decline of Mulliken density value of oxygen atoms was occurred by virtue of Ti atom and the adjacent C atom. Besides, for Furan-Ti4 and Furan-Ti5, LUMO, HOMO, HOMO-1 and HOMO-2 molecular orbitals was found over the titanium clusters.