Structural and electronic properties of donor-acceptor molecular system : DFT calculations

Abstract EN

This work deals with structural and electronic properties of trifluoroborane-carbonyl BF3-CO as a donor-acceptor molecular system.

B3LYP density functional theory was employed with various basis sets to calculate some structural and electronic properties for this system.

The calculations include the bond length and angles between atoms, and some electronic properties of the studied compound were investigated include the total energy, electronic states, electron affinity, chemical hardness, softness and electrophilic index.

The results show that 6-31G (d, p) level of theory gave good agreement values of geometrical parameters with experimental data in compared with other levels.