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Orientations of [Fe(H2O)(6)](2+) and [Fe(H2O)(6)](3+) complexes at a reactive separation in water

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Title Orientations of [Fe(H2O)(6)](2+) and [Fe(H2O)(6)](3+) complexes at a reactive separation in water
 
Creator BABU, CS
MADHUSOODANAN, M
SRIDHAR, G
TEMBE, BL
 
Subject molecular-dynamics
electron-transfer
ferric ions
simulation
model
exchange
abinitio
 
Description A molecular dynamics simulation of ferrous and ferric ions in water has been performed to study the mutual orientations of the [Fe(H2O)(6)](2+) and [Fe(H2O)(6)](3+) complexes at a reactive separation of 5 Angstrom in water. The study shows that although the conventional 3-fold 3-fold approach of the two hexaaquo octahedral complexes is the most dominant, the C-3 axes fading each other on the two complexes are not directed along the Fe2+-Fe3+ axis in aqueous solution. The extent of the dominance of different mutual orientations is presented.
 
Publisher AMER CHEMICAL SOC
 
Date 2011-07-14T14:55:52Z
2011-12-26T12:48:26Z
2011-12-27T05:38:54Z
2011-07-14T14:55:52Z
2011-12-26T12:48:26Z
2011-12-27T05:38:54Z
1997
 
Type Article
 
Identifier JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 119(24), 5679-5681
0002-7863
http://dx.doi.org/10.1021/ja970915m
http://dspace.library.iitb.ac.in/xmlui/handle/10054/3989
http://hdl.handle.net/10054/3989
 
Language en