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Information Journal Paper

Title

ELECTRONIC STRUCTURE AND PROPERTIES OF ANTICANCER ACTIVE MOLECULE ANSA-TITANOCENE DICHLORIDE

Pages

  7-19

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 (m) of the molecule are computed using DFT CALCULATIONs.

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    • Cite

    APA: Copy

    GHIASI, REZA, & SHABANI, MOZHDEH. (2015). ELECTRONIC STRUCTURE AND PROPERTIES OF ANTICANCER ACTIVE MOLECULE ANSA-TITANOCENE DICHLORIDE. JOURNAL OF APPLIED CHEMICAL RESEARCH (JACR), 9(1), 7-19. SID. https://sid.ir/paper/322959/en

    Vancouver: Copy

    GHIASI REZA, SHABANI MOZHDEH. ELECTRONIC STRUCTURE AND PROPERTIES OF ANTICANCER ACTIVE MOLECULE ANSA-TITANOCENE DICHLORIDE. JOURNAL OF APPLIED CHEMICAL RESEARCH (JACR)[Internet]. 2015;9(1):7-19. Available from: https://sid.ir/paper/322959/en

    IEEE: Copy

    REZA GHIASI, and MOZHDEH SHABANI, “ELECTRONIC STRUCTURE AND PROPERTIES OF ANTICANCER ACTIVE MOLECULE ANSA-TITANOCENE DICHLORIDE,” JOURNAL OF APPLIED CHEMICAL RESEARCH (JACR), vol. 9, no. 1, pp. 7–19, 2015, [Online]. Available: https://sid.ir/paper/322959/en

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