Molecular mechanics study of nickel(II) octaethylporphyrin adsorbed on graphite(0001)
Abstract
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.
Keywords:
nickel(II) octaethylporphyrin / graphite(0001) surface / molecular mechanics / normal-coordinate structural decompositionSource:
International Journal of Molecular Sciences, 2007, 8, 8, 810-829Publisher:
- MDPI
Funding / projects:
DOI: 10.3390/i8080810
ISSN: 1422-0067
WoS: 000249057000007
Scopus: 2-s2.0-34548436534
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IHTMTY - JOUR AU - Gruden-Pavlović, Maja AU - Grubišić, Sonja AU - Zlatar, Matija AU - Niketić, Svetozar R. PY - 2007 UR - https://cer.ihtm.bg.ac.rs/handle/123456789/293 AB - 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. PB - MDPI T2 - International Journal of Molecular Sciences T1 - Molecular mechanics study of nickel(II) octaethylporphyrin adsorbed on graphite(0001) VL - 8 IS - 8 SP - 810 EP - 829 DO - 10.3390/i8080810 ER -
@article{ author = "Gruden-Pavlović, Maja and Grubišić, Sonja and Zlatar, Matija and Niketić, Svetozar R.", year = "2007", abstract = "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.", publisher = "MDPI", journal = "International Journal of Molecular Sciences", title = "Molecular mechanics study of nickel(II) octaethylporphyrin adsorbed on graphite(0001)", volume = "8", number = "8", pages = "810-829", doi = "10.3390/i8080810" }
Gruden-Pavlović, M., Grubišić, S., Zlatar, M.,& Niketić, S. R.. (2007). Molecular mechanics study of nickel(II) octaethylporphyrin adsorbed on graphite(0001). in International Journal of Molecular Sciences MDPI., 8(8), 810-829. https://doi.org/10.3390/i8080810
Gruden-Pavlović M, Grubišić S, Zlatar M, Niketić SR. Molecular mechanics study of nickel(II) octaethylporphyrin adsorbed on graphite(0001). in International Journal of Molecular Sciences. 2007;8(8):810-829. doi:10.3390/i8080810 .
Gruden-Pavlović, Maja, Grubišić, Sonja, Zlatar, Matija, Niketić, Svetozar R., "Molecular mechanics study of nickel(II) octaethylporphyrin adsorbed on graphite(0001)" in International Journal of Molecular Sciences, 8, no. 8 (2007):810-829, https://doi.org/10.3390/i8080810 . .