期刊
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
卷 104, 期 17, 页码 6963-6968出版社
NATL ACAD SCIENCES
DOI: 10.1073/pnas.0610295104
关键词
binding energy; C-H activation; DFT calculations; manganese
资金
- Intramural NIH HHS Funding Source: Medline
Metal-alkane binding energies have been calculated for [CpRe(CO)(2)](alkane) and [(CO)(2)M(C5H4)C C(C5H4)M(CO)(2)](alkane), where M = Re or Mn. Calculated binding energies were found to increase with the number of metal-alkane interaction sites. In all cases examined, the manganese-alkane binding energies were predicted to be significantly lower than those for the analogous rhenium-alkane complexes. The metal (Mn or Re)-alkane interaction was predicted to be primarily one of charge transfer, both from the alkane to the metal complex (70-80% of total charge transfer) and from the metal complex to the alkane (20-30% of the total charge transfer).
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