| Autor: |
LJUBICA ANDJELKOVIĆ, SONJA GRUBIŠIĆ, IVANA DJORDJEVIĆ, MATIJA ZLATAR, SVETOZAR NIKETIĆ, MAJA GRUDEN-PAVLOVIĆ |
| Jazyk: |
angličtina |
| Rok vydání: |
2010 |
| Předmět: |
|
| Zdroj: |
Journal of the Serbian Chemical Society, Vol 75, Iss 12, Pp 1671-1683 (2010) |
| Druh dokumentu: |
article |
| ISSN: |
0352-5139 |
| Popis: |
Molecular mechanics (MM) calculations to analyze the puckering of metalloporphyrins isolated and adsorbed on a graphite layer (0001) as a function of metal ion size and the peripheral substitution are presented. The Consistent Force Field (CFF) program was used with new parameters for metalloporphyrins, which included an out-of-plane bending function. Normal-coordinate structural decomposition (NSD) analysis was performed on the equilibrium structures obtained by the MM calculations. The conformers were also stereochemically characterized and compared with available experimental data and with conformers obtained in a previous MM study. |
| Databáze: |
Directory of Open Access Journals |
| Externí odkaz: |
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