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.
TY - JOUR
AU - Gruden-Pavlović, Maja
AU - Grubišić, Sonja
AU - Zlatar, Matija
AU - Niketić, Svetozar R.
PY - 2007
UR - http://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 AG
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",
url = "http://cer.ihtm.bg.ac.rs/handle/123456789/293",
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 AG",
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).
International Journal of Molecular Sciences
MDPI AG., 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). International Journal of Molecular Sciences. 2007;8(8):810-829
Gruden-Pavlović Maja, Grubišić Sonja, Zlatar Matija, Niketić Svetozar R., "Molecular mechanics study of nickel(II) octaethylporphyrin adsorbed on graphite(0001)" International Journal of Molecular Sciences, 8, no. 8 (2007):810-829,
https://doi.org/10.3390/i8080810 .
