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Title of article :
Theoretical study of C20 fullerene dimerization: a facile [2+2] cycloaddition
Author/Authors :
Choi، نويسنده , , Cheol Ho and Lee، نويسنده , , Hong-In، نويسنده ,
Issue Information :
روزنامه با شماره پیاپی سال 2002
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Abstract :
Dimerization of the C20 cage was studied with HF and DFT methods. Eight dimers were found. Of these, open-[2+2] isomer turned out to be the most stable dimer. [2+2] isomer is the second most stable due to the high ring strain of the C20 cage, in contrast to the case of C60 dimers where [2+2] isomer is more stable. The number of inter-fullerene bonds varies from 1 to 4 in the eight isomers. Asymmetric stepwise reaction channel leading to the open-[2+2] isomer with no net activation barrier was found, showing that it is both thermodynamically and kinetically favorable.
Journal title :
Chemical Physics Letters
Journal title :
Chemical Physics Letters
Serial Year :
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