Variable character of O—O and M—O bonding in side-on (η2) 1:1 metal complexes of O2

@article{Cramer2003VariableCO,
  title={Variable character of O—O and M—O bonding in side-on ($\eta$2) 1:1 metal complexes of O2},
  author={C. Cramer and W. Tolman and K. Theopold and A. Rheingold},
  journal={Proceedings of the National Academy of Sciences of the United States of America},
  year={2003},
  volume={100},
  pages={3635 - 3640}
}
  • C. Cramer, W. Tolman, +1 author A. Rheingold
  • Published 2003
  • Chemistry, Medicine
  • Proceedings of the National Academy of Sciences of the United States of America
The structures and the O—O and M—O bonding characters of a series of reported side-on (η2) 1:1 metal complexes of O2 are analyzed by using density functional theory calculations. Comparison of the calculated and experimental systems with respect to O—O bond distance, O—O stretching frequency, and O—O and M—O bond orders provides new insights into subtle influences relevant to O2 activation processes in biology and catalysis. The degree of charge transfer from the generally electron-rich metals… Expand
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