Preferential site of attack on fullerene cations: frontier orbitals and rate coefficients.
نویسندگان
چکیده
An analysis of reaction efficiency is presented for reactions of carbonaceous ions and molecules. Our results show that the combination of experimental rate-coefficient measurements and computations of the condensed Fukui functions of frontier molecular orbitals and pyramidal angles of pi orbitals is very useful for elucidating the reactive sites on fullerene carbon clusters in the gas phase.
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ورودعنوان ژورنال:
- The journal of physical chemistry. A
دوره 110 41 شماره
صفحات -
تاریخ انتشار 2006