Molecular mechanics study of nickel(ii) octaethylporphyrin adsorbed on graphite (0001)
- Gruden-Pavlović, Maja Chemistry Department, University of Belgrade, Serbia
- Grubišić, Sonja Center for Chemistry, IHTM, Belgrade, Serbia
- Zlatar, Matija Center for Chemistry, IHTM, Belgrade, Serbia - Chemistry Department, University of Fribourg, Switzerland
- Niketić, Svetozar R. Chemistry Department, University of Belgrade, Serbia
-
2007
Published in:
- International Journal of Molecular Sciences. - 2007, vol. 8, p. 810-829
Nickel(II) octaethylporphyrin
graphite (0001) surface
molecular mechanics
normal-coordinate structural decomposition
English
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.
- Faculty
- Faculté des sciences et de médecine
- Department
- Département de Chimie
- Language
-
- English
- Classification
- Chemistry
- Other electronic version
- License
- License undefined
- Identifiers
-
- RERO DOC 9767
- Persistent URL
- https://folia.unifr.ch/unifr/documents/300825
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