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THEORETICAL STUDY OF HELIUM INCORPORATION BY BUCKMINSTERFULLERENE

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Zitation

Patchkovskii, S., & Thiel, W. (1997). THEORETICAL STUDY OF HELIUM INCORPORATION BY BUCKMINSTERFULLERENE. In R. S. Ruoff, & K. M. Kadish (Eds.), Fullerenes: Recent Advances in the Physics and Chemistry of Fullerenes and Related Materials, Vol. 5 (pp. 126-137). Pennington, NJ: The Electrochemical Society.


Zitierlink: http://hdl.handle.net/11858/00-001M-0000-0024-5A83-E
Zusammenfassung
Two catalytic mechanisms for helium incorporation into buckminsterfullerene are discussed. In the radical impurity mechanism, the passage of a noble gas atom through a window in C60 is facilitated by addition of a radical to the carbon atoms participating in the bond broken to open the window. On the basis of MNDO and BLYP calculation, activation barriers of ca. 160 and 130-140 kcal/mol are estimated for helium incoporation into C60CH3 and C60(CH3)2 isomers, respectively. In the dimer mechanism, which involves the formation of a [2+2] C60dimer, the ring opening to a stable closed-shell window isomer, and insertion of helium through this window, MNDO calculations indicate activation barriers below 100 kcal/mol for any of the reaction steps. The window isomer is kinetically less stable at the BLYP level, and may therefore be mechanistically less relevant. Even in this case, the effective barrier for helium incorporation (130 kcal/mol) is much lower than for buckminsterfullerene itself. If the window isomer is sufficently stable to be isolated experimentally, it should be easily detectable from a characgteristic 13C NMR spectrum and from high-frequency C=C stetching modes in the IR and Raman spectra.