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

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...

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Autores principales: Gruden-Pavlović, Maja, Grubišić, Sonja, Zlatar, Matija, Niketić, Svetozar R.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Molecular Diversity Preservation International (MDPI) 2007
Materias:
Full Research Paper
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3715804/
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author Gruden-Pavlović, Maja
Grubišić, Sonja
Zlatar, Matija
Niketić, Svetozar R.
author_facet Gruden-Pavlović, Maja
Grubišić, Sonja
Zlatar, Matija
Niketić, Svetozar R.
author_sort Gruden-Pavlović, Maja
collection PubMed
description 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 distinct conformers of nickel(II)octaethylporphyrin. The stable energy-minimized conformers were stereochemically characterized, analyzed by the Normal-coordinate Structural Decomposition (NSD) method and compared with the available theoretical and experimental data for the isolated nickel(II)octaethylporphyrin structures.
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spelling pubmed-37158042013-07-19 Molecular Mechanics Study of Nickel(II) Octaethylporphyrin Adsorbed on Graphite(0001) Gruden-Pavlović, Maja Grubišić, Sonja Zlatar, Matija Niketić, Svetozar R. Int J Mol Sci Full Research Paper 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 distinct conformers of nickel(II)octaethylporphyrin. The stable energy-minimized conformers were stereochemically characterized, analyzed by the Normal-coordinate Structural Decomposition (NSD) method and compared with the available theoretical and experimental data for the isolated nickel(II)octaethylporphyrin structures. Molecular Diversity Preservation International (MDPI) 2007-08-21 /pmc/articles/PMC3715804/ Text en © 2007 by MDPI Reproduction is permitted for noncommercial purposes.
spellingShingle Full Research Paper
Gruden-Pavlović, Maja
Grubišić, Sonja
Zlatar, Matija
Niketić, Svetozar R.
Molecular Mechanics Study of Nickel(II) Octaethylporphyrin Adsorbed on Graphite(0001)
title Molecular Mechanics Study of Nickel(II) Octaethylporphyrin Adsorbed on Graphite(0001)
title_full Molecular Mechanics Study of Nickel(II) Octaethylporphyrin Adsorbed on Graphite(0001)
title_fullStr Molecular Mechanics Study of Nickel(II) Octaethylporphyrin Adsorbed on Graphite(0001)
title_full_unstemmed Molecular Mechanics Study of Nickel(II) Octaethylporphyrin Adsorbed on Graphite(0001)
title_short Molecular Mechanics Study of Nickel(II) Octaethylporphyrin Adsorbed on Graphite(0001)
title_sort molecular mechanics study of nickel(ii) octaethylporphyrin adsorbed on graphite(0001)
topic Full Research Paper
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3715804/
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