Journal article

Molecular mechanics study of nickel(ii) octaethylporphyrin adsorbed on graphite (0001)

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    2007
Published in:
  • International Journal of Molecular Sciences. - 2007, vol. 8, p. 810-829
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

Published version

License
License undefined
Identifiers
  • RERO DOC 9767
Persistent URL
https://folia.unifr.ch/unifr/documents/300825
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