期刊
CHEMICAL COMMUNICATIONS
卷 49, 期 10, 页码 975-977出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c2cc37520f
关键词
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资金
- AWE
- EPSRC
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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