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Manipulation of Color Patterns in Jumping Spiders for Use in Behavioral Experiments
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Corroles cannot ruffle.

Kolle E Thomas1, Jeanet Conradie, Lars Kristian Hansen

  • 1Department of Chemistry and Center for Theoretical and Computational Chemistry, University of Tromsø, 9037 Tromsø, Norway.

Inorganic Chemistry
|March 4, 2011
PubMed
Summary
This summary is machine-generated.

Corrole and porphyrin complexes with trifluoromethyl groups exhibit distinct macrocycle conformations. Computational analysis reveals that corrole derivatives inherently lack the ability to ruffle, unlike their porphyrin counterparts.

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Area of Science:

  • Inorganic Chemistry
  • Computational Chemistry
  • Materials Science

Background:

  • Meso-perfluoroalkylated porphyrins and corroles show varied macrocycle conformations.
  • X-ray structures reveal planar porphyrins and ruffled corroles.

Purpose of the Study:

  • To investigate the conformational differences between corrole and porphyrin macrocycles.
  • To understand the factors influencing macrocycle ruffling in these complexes.

Main Methods:

  • X-ray crystallography was used to determine the structures of cobalt(III) corrole and copper(II) porphyrin complexes.
  • Density Functional Theory (DFT) calculations with the BP86-D/TZP level of theory were employed to evaluate ruffling potentials.

Main Results:

  • X-ray structures confirmed planar conformations for trifluoromethylated corroles and highly ruffled conformations for trifluoromethylated porphyrins.
  • DFT calculations indicated that corrole macrocycles possess significantly lower ruffling potentials compared to porphyrins.

Conclusions:

  • The inherent electronic and steric properties of corrole macrocycles prevent significant ruffling.
  • Perfluoroalkylation influences macrocycle conformation, but the fundamental difference in ruffling ability between corroles and porphyrins persists.