Abstract
We have modified the MM2 force field to energy minimize the structure of high-valent di-μ-oxo manganese dimers with trapped valences. This modified force field is applicable to any oxygen/nitrogen ligation around the manganese centers. Two structurally distinct oxidation states of manganese (manganese(III) and manganese(IV)) can be minimized simultaneously. This is the first such example of a force field which can accommodate a mixed-valence dinuclear metal complex. Systematic modifications to the original MM2 force field and subsequent minimizations of various oxomanganese dimers have been presented.
| Original language | English |
|---|---|
| Pages (from-to) | 257-266 |
| Number of pages | 10 |
| Journal | Journal of Molecular Structure |
| Volume | 323 |
| Issue number | C |
| DOIs | |
| Publication status | Published - Jul 7 1994 |
ASJC Scopus subject areas
- Structural Biology
- Organic Chemistry
- Physical and Theoretical Chemistry
- Spectroscopy
- Materials Science (miscellaneous)
- Atomic and Molecular Physics, and Optics
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Manchanda, R., Zimmer, M., Brudvig, G. W., & Crabtree, R. H. (1994). A modified MM2 force field for high-valent di-μ-oxo manganese dimers. Journal of Molecular Structure, 323(C), 257-266. https://doi.org/10.1016/0022-2860(94)08304-5