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    Please use this identifier to cite or link to this item: https://ir.fy.edu.tw:8080/ir/handle/987654321/3769


    Title: Computational note on the theoretical study on 2,4,6,8,9,10-hexaaza-tricyclo [3,3,1,13,7] decane and its twelve derivatives by DFT analysis
    Authors: Lu,Li-Hwa;Su,Chia-Ching
    Contributors: 輔英科技大學 應用化學及材料科學系
    Date: 2007-04-30
    Issue Date: 2010-10-06 14:36:48 (UTC+8)
    Abstract: Tricyclo [3,3,1,13,7] decane (TCD), adamantane, is a very symmetric tricyclic hydrocarbon with three fused chair-form cyclohexane rings in a diamond lattice structure and was synthesized by Prelog and Seiwerth [1]. Furthermore, the structure of amantadine (C10H15NH2) is an amino derivative of the parent molecule adamantine (C10H16), a cage-like hydrocarbon of well-known pharmaceutical significance [2]. B3LYP/6-31G* calculations on 2,4,6,8,9,10-hexaaza-tricyclo [3,3,1,13,7] decane and six nitro- and six amino-group derivatives were performed with Gaussian 03 [3] to obtain optimized structures, ionization potentials, energy gaps, heat of formation, atomization energies, and vibrational frequencies. Table 1 lists the calculated thermodynamic properties. The formation enthalpies of the thirteen compounds are increasingly negative with an increasing group number of NO2 and decreasing group number of NH2, respectively. Compound 7 has the lowest frequency, and is easier to decompose than the other compounds due to its six strong electron-withdrawing NO2 groups.
    Relation: Journal of Molecular Structure: THEOCHEM,Volume 808, Issues 1-3,Page 161
    Appears in Collections:[應用化學及材料科學系] 期刊論文

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