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 |
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ASJC Scopus subject areas
- Structural Biology
- Organic Chemistry
- Physical and Theoretical Chemistry
- Spectroscopy
- Materials Science (miscellaneous)
- Atomic and Molecular Physics, and Optics
Cite this
A modified MM2 force field for high-valent di-μ-oxo manganese dimers. / Manchanda, Rajesh; Zimmer, Marc; Brudvig, Gary W; Crabtree, Robert H.
In: Journal of Molecular Structure, Vol. 323, No. C, 07.07.1994, p. 257-266.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - A modified MM2 force field for high-valent di-μ-oxo manganese dimers
AU - Manchanda, Rajesh
AU - Zimmer, Marc
AU - Brudvig, Gary W
AU - Crabtree, Robert H.
PY - 1994/7/7
Y1 - 1994/7/7
N2 - 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.
AB - 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.
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UR - http://www.scopus.com/inward/citedby.url?scp=0012050264&partnerID=8YFLogxK
U2 - 10.1016/0022-2860(94)08304-5
DO - 10.1016/0022-2860(94)08304-5
M3 - Article
VL - 323
SP - 257
EP - 266
JO - Journal of Molecular Structure
JF - Journal of Molecular Structure
SN - 0022-2860
IS - C
ER -