Electronic Structure and Properties of Anticancer Active Molecule Ansa-titanocene Dichloride

Subject Areas : Polymer

Reza Ghiasi ¹ , Mozhdeh Shabani ²

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Received: 2015-11-11 Accepted : 2015-11-11 Published : 2015-01-01

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Abstract :

A DFT study of the electronic properties ofansa-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.