Density Functional Theory Analysis of Nickel Octaethylporphyrin Ruffling

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DOIResolve DOI: http://doi.org/10.1021/jp047148f
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TypeArticle
Journal titleThe Journal of Physical Chemistry A
ISSN1089-5639
Volume106
Issue1
Pages170175; # of pages: 6
AbstractThe 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.
Publication date
LanguageEnglish
AffiliationNational Research Council Canada; NRC Steacie Institute for Molecular Sciences
Peer reviewedYes
Identifier16891788
NPARC number12328078
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Record identifier61fe7128-8efa-4f51-847f-6a0f4fb214ed
Record created2009-09-10
Record modified2017-03-23
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