English  |  正體中文  |  简体中文  |  Items with full text/Total items : 62805/95882 (66%)
Visitors : 3975755      Online Users : 308
RC Version 7.0 © Powered By DSPACE, MIT. Enhanced by NTU Library & TKU Library IR team.
Scope Tips:
  • please add "double quotation mark" for query phrases to get precise results
  • please goto advance search for comprehansive author search
  • Adv. Search
    HomeLoginUploadHelpAboutAdminister Goto mobile version
    Please use this identifier to cite or link to this item: https://tkuir.lib.tku.edu.tw/dspace/handle/987654321/25391

    Title: Theoretical studies of C70(OH)n(n = 14, 16, 18 and 20)fullerenols
    Authors: 王伯昌;Wang, B. C.;Wang, Houng-wei;Tso, Hsi-chun;Chen, Tun-li;陳敦禮;Chou, Yu-ma
    Contributors: 淡江大學化學學系
    Keywords: Fullerenols;Hydroxy addend;2D Schlegel diagrams
    Date: 2002-04-05
    Issue Date: 2009-12-01
    Publisher: Elsevier
    Abstract: The experimental results indicated that polyhydroxylated C70 fullerene may generate water soluble C70(OH)n fullerenols with n=14, 16, 18 and 20. The plausible reaction mechanism has been proposed with the consideration of cyclosulfation and hydrolysis. According to the experimental results, the number of hydroxyl substitutes in C70(OH)n fullerenols should be even. Random subroutine in MS FORTRAN 5.0 program library and reaction-mechanism consideration were first used to generate the structure of possible isomers for C70(OH)14, C70(OH)16, C70(OH)18 and C70(OH)20 fullerenols and reaction precursors C70(SO4)7, C70(SO4)8, C70(SO4)9 and C70(SO4)10. The heats of formation, relative stability and optimized structures have been generated by semi-empirical PM3 calculation. Among the possible structures, the electronic structures of these having higher symmetry were then computed. According to the structure analysis, the relative stability of fullerenols depends on the number of hydroxy addends in the equatorial belt region. The 2D Schlegel diagrams of C70(OH)n fullerenols were presented for the geometrically optimized structure by PM3 calculations and contained exact positions of hydroxy addend in C70. These diagrams may be helpful in the investigation of the physical properties of starburst polymers or other groups substituted onto fullerenols. This theoretical computational procedure for searching possible isomers may be a helpful tool for isomer study with symmetry consideration.
    Relation: Journal of Molecular Structure : Theochem 581(1-3), pp.177-186
    DOI: 10.1016/S0166-1280(01)00756-4
    Appears in Collections:[Graduate Institute & Department of Chemistry] Journal Article

    Files in This Item:

    File SizeFormat

    All items in 機構典藏 are protected by copyright, with all rights reserved.

    DSpace Software Copyright © 2002-2004  MIT &  Hewlett-Packard  /   Enhanced by   NTU Library & TKU Library IR teams. Copyright ©   - Feedback