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

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

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
(This article belongs to the Section Physical Chemistry, Theoretical and Computational Chemistry)
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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. View Full-Text
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 (CC BY 3.0).

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MDPI and ACS Style

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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