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- W1994096670 abstract "Semiempirical AM1 and ab initio molecular orbital theories have been used to examine the relative stabilities of C60Cl2n (n=1–4) isomers. For C60Cl2, at HF/6-31G* level, 1,4-adduct is 2.21 kcal mol−1 lower in energy than 1,2-adduct. Both AM1 and HF/3-21G calculation results indicate that 1,6,9,18-, 6,12,15,18- and 1,6,11,18-isomers of C60Cl4 are particularly stable, and 1,6,9,12,15,18-C60Cl6 is the most stable isomer of C60Cl6. Comparing the addition patterns of hydrogenation/fluorination and chlorination of C60, it can be concluded that further addition in the vicinity of the previous addition sites are all energetically preferred. And the steric effect may be the primary factor that results in their different addition patterns. The frontier molecular orbital population analysis indicates that the kinetically preferred derivatives and the energetically preferred ones coincide." @default.
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- W1994096670 date "2004-05-01" @default.
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- W1994096670 title "Multiple addition patterns in chlorofullerenes C60Cl2n (n=1–4)" @default.
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- W1994096670 doi "https://doi.org/10.1016/j.theochem.2004.01.042" @default.
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