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)

1email, 2email, 2email and 1,* email
Received: 25 June 2007; in revised form: 23 July 2007 / Accepted: 2 August 2007 / Published: 21 August 2007
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.
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.

AMA Style

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.

Chicago/Turabian Style

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.

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