Thermal rearrangement mechanisms in icosahedral carboranes and metallocarboranes.
نویسندگان
چکیده
Ab initio MD and potential energy surface sampling has been used to study the rearrangement processes in carboranes and their derivatives. A new mechanism is found, in addition to those previously proposed. The fact that theoretical activation energies are lower than those observed experimentally, and the differing activity of technetium and rhenium complexes, are rationalised by orbital symmetry constraints.
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ورودعنوان ژورنال:
- Chemical communications
دوره 49 10 شماره
صفحات -
تاریخ انتشار 2013