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Molecular Mechanics Study of Nickel(II) Octaethylporphyrin Adsorbed on Graphite(0001)
Chemistry Department, University of Belgrade, Studentski Trg 16, P.O.Box 158, YU-11001 Belgrade, Serbia
Center for Chemistry, IHTM, Studentski Trg 16, P.O.Box 158, YU-11001 Belgrade, Serbia
Chemistry Department, University of Fribourg, P´erolles, CH-1700 Fribourg, Switzerland
* Author to whom correspondence should be addressed.
Received: 25 June 2007; in revised form: 23 July 2007 / Accepted: 2 August 2007 / Published: 21 August 2007
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
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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.
Gruden-Pavlović M, Grubišić S, Zlatar M, Niketić SR. Molecular Mechanics Study of Nickel(II) Octaethylporphyrin Adsorbed on Graphite(0001). International Journal of Molecular Sciences. 2007; 8(8):810-829.
Gruden-Pavlović, Maja; Grubišić, Sonja; Zlatar, Matija; Niketić, Svetozar R. 2007. "Molecular Mechanics Study of Nickel(II) Octaethylporphyrin Adsorbed on Graphite(0001)." Int. J. Mol. Sci. 8, no. 8: 810-829.