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

Journal of Applied Chemical Research

مقاله 1، دوره 9، شماره 1، فروردین 2015، صفحه 7-19   

نوع مقاله: Research Paper

نویسندگان

Reza Ghiasi^* ؛ Mozhdeh Shabani

چکیده

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.

کلیدواژه‌ها

Ansa-titanocene dichloride؛ DFT calculation؛ Molecular orbital analysis؛ NBO analysis؛ Density of state؛ Thermodynamic parameters