| Download | - View accepted manuscript: Density functional theory analysis of nickel octaethylporphyrin ruffling (PDF, 635 KiB)
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| DOI | Resolve DOI: https://doi.org/10.1021/jp012416k |
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| Author | Search for: Stoll, Lindy K.; Search for: Zgierski, Marek Z.1; Search for: Kozlowski, Pawel M. |
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| Affiliation | - National Research Council of Canada. NRC Steacie Institute for Molecular Sciences
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| Format | Text, Article |
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| Abstract | The results of density functional theory (DFT) energy calculations and geometry optimizations for selected planar and ruffled conformers of nickel octaethylporphyrin (NiOEP) are reported. Calculated geometric parameters show remarkably good agreement with experimental X-ray crystallography data. The tendency for ruffling of the porphyrin macrocycle to allow for a shorter Ni-N bond is accurately predicted by DFT calculations. Energy values indicate that ruffling of the macrocycle lowers the energy of the different conformers by about 0.2 kcal/mol. |
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| Publication date | 2002-01-10 |
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| Publisher | American Chemical Society |
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| In | |
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| Language | English |
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| Peer reviewed | Yes |
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| NPARC number | 12328078 |
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| Export citation | Export as RIS |
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| Report a correction | Report a correction (opens in a new tab) |
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| Record identifier | 61fe7128-8efa-4f51-847f-6a0f4fb214ed |
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| Record created | 2009-09-10 |
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| Record modified | 2020-10-06 |
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