Theoretical studies of C-70(OH)(n) (n=14, 16, 18 and 20) fullerenols

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Title:	Theoretical studies of C-70(OH)(n) (n=14, 16, 18 and 20) fullerenols
Authors:	Wang B.C. Wang H.W. Tso H.C. Chen T.L. Chou Y.M.
Contributors:	物理系
Keywords:	fullerenols hydroxy addend 2D Schlegel diagrams
Date:	2002
Issue Date:	2009-12-07 11:31:57 (UTC+8)
Abstract:	The experimental results indicated that polyhydroxylated C-70 fullerene may generate water soluble C-70(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 C-70(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 C-70(OH)(14), C-70(OH)(16), C-70(OH)(18) and C-70(OH)(20) fullerenols and reaction precursors C-70(SO4)(7), C-70(SO4)(8), C-70(SO4)(9) and C-70(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 C-70(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. (C) 2002 Elsevier Science B.V. All rights reserved.
Relation:	JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM Volume: 581 Pages: 177-186
Appears in Collections:	[Department of Physics ] journal articles

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