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Please use this identifier to cite or link to this item: http://dspace.library.iitb.ac.in/jspui/handle/10054/3989

Title: Orientations of [Fe(H2O)(6)](2+) and [Fe(H2O)(6)](3+) complexes at a reactive separation in water
Authors: BABU, CS
MADHUSOODANAN, M
SRIDHAR, G
TEMBE, BL
Keywords: molecular-dynamics
electron-transfer
ferric ions
simulation
model
exchange
abinitio
Issue Date: 1997
Publisher: AMER CHEMICAL SOC
Citation: JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 119(24), 5679-5681
Abstract: 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.
URI: http://dx.doi.org/10.1021/ja970915m
http://dspace.library.iitb.ac.in/xmlui/handle/10054/3989
http://hdl.handle.net/10054/3989
ISSN: 0002-7863
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