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Int. J. Mol. Sci. 2007, 8(8), 810-829; doi:10.3390/i8080810
Article

Molecular Mechanics Study of Nickel(II) Octaethylporphyrin Adsorbed on Graphite(0001)

1
, 2
, 2
 and 1,*
1 Chemistry Department, University of Belgrade, Studentski Trg 16, P.O.Box 158, YU-11001 Belgrade, Serbia 2 Center for Chemistry, IHTM, Studentski Trg 16, P.O.Box 158, YU-11001 Belgrade, Serbia 3 Chemistry Department, University of Fribourg, P´erolles, CH-1700 Fribourg, Switzerland
* Author to whom correspondence should be addressed.
Received: 25 June 2007 / Revised: 23 July 2007 / Accepted: 2 August 2007 / Published: 21 August 2007
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Abstract

The effects of adsorption on the graphite(0001) surface on the nonplanar dis-tortions of nickel(II)octaethylporphyrin were studied by molecular mechanics (MM) ap-proach. Using the Consistent Force Field (CFF) program with previously developed pa-rameters for metalloporphyrins and supplemented to treat intermolecular interactions ge-ometry optimizations were carried out for 43 conformations of 28 distinct conformers ofnickel(II)octaethylporphyrin. The stable energy-minimized conformers were stereochem-ically characterized, analyzed by the Normal-coordinate Structural Decomposition (NSD)method and compared with the available theoretical and experimental data for the isolatednickel(II)octaethylporphyrin structures.
Keywords: Nickel(II)octaethylporphyrin; Graphite(0001) surface; Molecular mechanics; Normal-coordinate Structural Decomposition Nickel(II)octaethylporphyrin; Graphite(0001) surface; Molecular mechanics; Normal-coordinate Structural Decomposition
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

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Gruden-Pavlović, M.; Grubišić, S.; Zlatar, M.; Niketić, S.R. Molecular Mechanics Study of Nickel(II) Octaethylporphyrin Adsorbed on Graphite(0001). Int. J. Mol. Sci. 2007, 8, 810-829.

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