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Issue 1, 2011
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Solvation structure of coronene–transition metal complex: a RISM-SCF study

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Abstract

Coronene (C24H12) is a flat polyaromatic hydrocarbon consisting of seven peri-fused benzene rings and attracts lots of attention as a fragment of graphene. Using a hybrid method of quantum chemistry and statistical mechanics called RISM-SCF, which is an alternative to QM/MM, the electronic structure and solvation structure of a coronene–transition metal complex were computed in a self-consistent manner. The binding of a ruthenium complex ([C5H5Ru]+) was extensively studied, especially the changing of the solvation structure.

Graphical abstract: Solvation structure of coronene–transition metal complex: a RISM-SCF study

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Publication details

The article was received on 10 Aug 2010, accepted on 08 Oct 2010 and first published on 19 Nov 2010


Article type: Paper
DOI: 10.1039/C0CP01464H
Phys. Chem. Chem. Phys., 2011,13, 309-313

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    Solvation structure of coronene–transition metal complex: a RISM-SCF study

    H. Sato, C. Kikumori and S. Sakaki, Phys. Chem. Chem. Phys., 2011, 13, 309
    DOI: 10.1039/C0CP01464H

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