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

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

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 tre...

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Main Authors: Svetozar R. Niketić, Matija Zlatar, Sonja Grubišić, Maja Gruden-Pavlović
Format: Article
Language:English
Published: MDPI AG 2007-08-01
Series:International Journal of Molecular Sciences
Subjects:
Nickel(II)octaethylporphyrin
Graphite(0001) surface
Molecular mechanics
Normal-coordinate Structural Decomposition
Online Access:http://www.mdpi.com/1422-0067/8/8/810/
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spelling doaj-3662e086b076466aa70649aa9e6b3ee22020-11-24T20:59:25ZengMDPI AGInternational Journal of Molecular Sciences1422-00672007-08-018881082910.3390/i8080810Molecular Mechanics Study of Nickel(II) Octaethylporphyrin Adsorbed on Graphite(0001)Svetozar R. NiketićMatija ZlatarSonja GrubišićMaja Gruden-PavlovićThe 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.http://www.mdpi.com/1422-0067/8/8/810/Nickel(II)octaethylporphyrinGraphite(0001) surfaceMolecular mechanicsNormal-coordinate Structural Decomposition
collection DOAJ
language English
format Article
sources DOAJ
author Svetozar R. Niketić
Matija Zlatar
Sonja Grubišić
Maja Gruden-Pavlović
spellingShingle Svetozar R. Niketić
Matija Zlatar
Sonja Grubišić
Maja Gruden-Pavlović
Molecular Mechanics Study of Nickel(II) Octaethylporphyrin Adsorbed on Graphite(0001)
International Journal of Molecular Sciences
Nickel(II)octaethylporphyrin
Graphite(0001) surface
Molecular mechanics
Normal-coordinate Structural Decomposition
author_facet Svetozar R. Niketić
Matija Zlatar
Sonja Grubišić
Maja Gruden-Pavlović
author_sort Svetozar R. Niketić
title 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_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_sort molecular mechanics study of nickel(ii) octaethylporphyrin adsorbed on graphite(0001)
publisher MDPI AG
series International Journal of Molecular Sciences
issn 1422-0067
publishDate 2007-08-01
description 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.
topic Nickel(II)octaethylporphyrin
Graphite(0001) surface
Molecular mechanics
Normal-coordinate Structural Decomposition
url http://www.mdpi.com/1422-0067/8/8/810/
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