
TY  - JOUR
A1  - Barrie Peel, J 
T1  - Methoxy and Methoxide Adducts of Fullerene-60: Semiempirical Theoretical Studies
JF  - Australian Journal of Physics
JO  - Aust. J.  Phys.
Y1  - 1996
VL  - 49
IS  - 2
SP  - 435
EP  - 444
KW  - 
UR  - https://doi.org/10.1071/PH960435 
N2  - Semi empirical molecular orbital calculations utilising the AM1 approximation with the MOPAC program have been used to suggest the likely stable isomeric structures of the smaller methoxylated adducts of C60, namely the anions C60(OMe)-n, n = 1,3,5,7, and the neutral species C60(OMe)n, n = 2,4,6. While the OMe species is expected to behave similarly to the F atom in respect of its electronegativity and electrophilicity, its greater size and asymmetric geometry influences the role of non-bonded interactions in determining the favoured configurations and relative chemical stabilities of the respective isomers of each structure. The 'string' model which describes the localised addition pattern observed in the case of the bromine adducts, C60Br2n, for n values up to 12, is also appropriate in describing the stable OMe and OMe- adducts of C60. The five-fold symmetric C60(OMe)-5 anion is of particular interest as it is revealed as the most stable species, in agreement with its observation as the most abundant species occurring in electrospray mass spectra. This suggests that metal salts of the general type M+C60L-5 may be isolable under appropriate experimental conditions. 
ER  -

