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

International Journal of Molecular Sciences

Maja Gruden-Pavlović¹  Sonja Grubišić²  Matija Zlatar² 

[1] Chemistry Department, University of Belgrade, Studentski Trg 16, P.O.Box 158, YU-11001 Belgrade, Serbia; Tel/Fax. [phone], E-mail:;Center for Chemistry, IHTM, Studentski Trg 16, P.O.Box 158, YU-11001 Belgrade, Serbia; Tel/Fax. [phone], E-mail:

关键词: Nickel(II)octaethylporphyrin;    Graphite(0001) surface;    Molecular mechanics;    Normal-coordinate Structural Decomposition;   

DOI  :  10.3390/i8080810

来源: mdpi

【 摘 要 】

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.

【 授权许可】

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