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Keywords = Nickel(II)octaethylporphyrin

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20 pages, 339 KB  
Article
Molecular Mechanics Study of Nickel(II) Octaethylporphyrin Adsorbed on Graphite(0001)
by Maja Gruden-Pavlović, Sonja Grubišić, Matija Zlatar and Svetozar R. Niketić
Int. J. Mol. Sci. 2007, 8(8), 810-829; https://doi.org/10.3390/i8080810 - 21 Aug 2007
Cited by 15 | Viewed by 10777
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 [...] Read more.
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. Full article
(This article belongs to the Section Physical Chemistry, Theoretical and Computational Chemistry)
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