Title of article :
Electronic Structure and Properties of Anticancer Active Molecule Ansa-titanocene Dichloride
Author/Authors :
Ghiasi, Reza Department of Chemistry - Basic science faculty - East Tehran Branch, Islamic Azad University, Qiam Dasht , Shabani, Mozhdeh Department of Chemistry - Basic science faculty - East Tehran Branch, Islamic Azad University, Qiam Dasht
Abstract :
A DFT study of the electronic properties of ansa-titanocene dichloride is reported. Molecular orbital analysis, polarizability, hyperpolarizability, thermodynamic analysis and natural bond orbital (NBO) theory are the main aim of the present research. The computed structural parameters show a good agreement with the similar experimental results. The calculated HOMO and LUMO energies show that charge transfer occurs within molecule. The NBO charges, the values of electric dipole moment (μ) of the molecule are computed using DFT calculations.
Keywords :
Ansa-titanocene dichloride , DFT calculation , Molecular orbital analysis , NBO analysis , Density of state , Thermodynamic parameters
