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    Please use this identifier to cite or link to this item: https://ir.fy.edu.tw:8080/ir/handle/987654321/3752


    Title: Ab Initio Calculations in Tricyclo[3,3,1,13,7]decane, Tricyclo[3,3,1,13,7]decsilane and Their Carbon-Silicon Mixed Derivatives, C10-nSinH16 (n=0,4,6,10)
    Authors: Lu,Li-Hwa
    Contributors: 輔英科技大學 應用化學及材料科學系
    Keywords: 6–31G*;tricyclo[3,3,1,13,7]decane, tricyclo[3,3,1,13,7]decsilane;silicon-carbon mixed derivatives;geometrical optimization;ionization potentials;energy gaps;heat of formations;atomization energies;vibration frequencies
    Date: 1998-05-25
    Issue Date: 2010-10-06 14:36:44 (UTC+8)
    Abstract: The HF/6–31G* ab initio method which from Gaussian 94W program packages was applied very well in tricyclo[3,3,1,13,7]-decane, tricyclo[3,3,1,13,7]decsilane and their silicon-carbon mixed derivatives, C10 − nSinH16 (n = 0, 4, 6, 10). After the work, the structures of geometrical optimization, ionization potentials, HOMO energies, LUMO energies, energy gaps, heat of formations, atomization energies, vibration frequencies of these molecules were obtained. The above calculation results prove that tricyclo[3,3,1,13,7]decsilane and silicon-carbon mixed derivatives at present work suggest that they should be stable, and their stable capacity is similar to tricyclo[3,3,1,13,7]decane molecule. It is quite possible that they can be synthesized experimentally in the near future.
    Relation: Journal of Molecular Structure: THEOCHEM, Volume 432, Issue 2,Pages 105-113
    Appears in Collections:[應用化學及材料科學系] 期刊論文

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