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Electronic Structure and Properties of Anticancer Active Molecule Ansa-titanocene Dichloride
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نویسنده
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Ghiasi Reza ,Shabani Mozhdeh
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منبع
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journal of applied chemical research - 2015 - دوره : 9 - شماره : 1 - صفحه:7 -19
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چکیده
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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.
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کلیدواژه
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Ansa-titanocene dichloride ,DFT calculation ,Molecular orbital analysis ,NBO analysis ,Density of state ,Thermodynamic parameters
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آدرس
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Islamic Azad University, East Tehran Branch, Basic science faculty, Department of Chemistry, ایران, Islamic Azad University, East Tehran Branch, Basic science faculty, Department of Chemistry, ایران
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Authors
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