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Université de Fribourg

Molecular mechanics study of nickel(ii) octaethylporphyrin adsorbed on graphite (0001)

Gruden-Pavlović, Maja ; Grubišić, Sonja ; Zlatar, Matija ; Niketić, Svetozar R.

In: International Journal of Molecular Sciences, 2007, vol. 8, p. 810-829

The effects of adsorption on the graphite(0001) surface on the nonplanar distortions of nickel(II) octaethylporphyrin were studied by molecular mechanics (MM) approach. Using the Consistent Force Field (CFF) program with previously developed parameters for metalloporphyrins and supplemented to treat intermolecular interactions geometry optimizations were carried out for 43 conformations of 28...